[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C34H47NO4S — CID 10483040

IUPAC[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCc4nc5ccccc5s4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C34H47NO4S/c1-20(10-13-31-35-28-8-6-7-9-30(28)40-31)25-11-12-26-32-27(15-17-34(25,26)5)33(4)16-14-24(38-21(2)36)18-23(33)19-29(32)39-22(3)37/h6-9,20,23-27,29,32H,10-19H2,1-5H3/t20-,23?,24-,25-,26+,27+,29-,32+,33+,34-/m1/s1
InChIKeyLKIFZQLLFSDPKZ-JAFPQJMLSA-N
MW565.82 g/mol
LogP8.00
Rot. Bonds6

About [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10483040) has the molecular formula C34H47NO4S and a molecular weight of 565.82 g/mol. Its IUPAC name is [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10483040
Molecular FormulaC34H47NO4S
Molecular Weight565.82 g/mol
Exact Mass565.32
IUPAC Name[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCc4nc5ccccc5s4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C34H47NO4S/c1-20(10-13-31-35-28-8-6-7-9-30(28)40-31)25-11-12-26-32-27(15-17-34(25,26)5)33(4)16-14-24(38-21(2)36)18-23(33)19-29(32)39-22(3)37/h6-9,20,23-27,29,32H,10-19H2,1-5H3/t20-,23?,24-,25-,26+,27+,29-,32+,33+,34-/m1/s1
InChIKeyLKIFZQLLFSDPKZ-JAFPQJMLSA-N
XLogP8.00
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
CID 124904788
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 46838674
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510360
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034558
[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101160154
[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162539555
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10483040) is [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCc4nc5ccccc5s4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LKIFZQLLFSDPKZ-JAFPQJMLSA-N. The full InChI is InChI=1S/C34H47NO4S/c1-20(10-13-31-35-28-8-6-7-9-30(28)40-31)25-11-12-26-32-27(15-17-34(25,26)5)33(4)16-14-24(38-21(2)36)18-23(33)19-29(32)39-22(3)37/h6-9,20,23-27,29,32H,10-19H2,1-5H3/t20-,23?,24-,25-,26+,27+,29-,32+,33+,34-/m1/s1.
What are the key properties of [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 565.82 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10483040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).