Mrv1572004221605172D          

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    1.2372   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM018944

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C([H])/[C@]2(C)OC2([H])C([H])(C)C([H])(CC)OC(=O)C[C@@]([H])(O)[C@]([H])(C)[C@@]([H])(O[C@]2([H])O[C@]([H])(C)C[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(CC=O)C[C@@]([H])(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20?,21+,22+,24-,25?,27-,28-,29?,30+,31+/m1/s1

> <INCHI_KEY>
IUPCWCLVECYZRV-DIPWYQAOSA-N

> <FORMULA>
C31H51NO9

> <MOLECULAR_WEIGHT>
581.747

> <EXACT_MASS>
581.356382226

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
62.71511513979608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(7R,8S,9S,10R,12R,14E,16S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.6783901726666675

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.607554203734928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824534471176175

> <JCHEM_PKA_STRONGEST_BASIC>
7.681222710921541

> <JCHEM_POLAR_SURFACE_AREA>
135.13000000000002

> <JCHEM_REFRACTIVITY>
153.41870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(7R,8S,9S,10R,12R,14E,16S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rosaramicin

> <CAS>
35834-26-5

$$$$