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

C23H35Cl3GeO3 — CID 23239521

IUPAC[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]([Ge](Cl)(Cl)Cl)[C@@H]2C(C)=O)C1
InChIInChI=1S/C23H35Cl3GeO3/c1-13(28)21-20(27(24,25)26)12-19-17-6-5-15-11-16(30-14(2)29)7-9-22(15,3)18(17)8-10-23(19,21)4/h15-21H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyGNGODSAXBVTVOZ-UNZDBHLUSA-N
MW538.50 g/mol
LogP6.80
Rot. Bonds3

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

[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 23239521) has the molecular formula C23H35Cl3GeO3 and a molecular weight of 538.50 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID23239521
Molecular FormulaC23H35Cl3GeO3
Molecular Weight538.50 g/mol
Exact Mass538.09
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]([Ge](Cl)(Cl)Cl)[C@@H]2C(C)=O)C1
InChIInChI=1S/C23H35Cl3GeO3/c1-13(28)21-20(27(24,25)26)12-19-17-6-5-15-11-16(30-14(2)29)7-9-22(15,3)18(17)8-10-23(19,21)4/h15-21H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyGNGODSAXBVTVOZ-UNZDBHLUSA-N
XLogP6.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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

[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-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 124897456
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-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 154127885
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-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 10545349
(17-ethenyl-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 74051506
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-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 11944035
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-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 125029827
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658
2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 99573893
[(3S,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572941
[(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572939
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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 [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 23239521) is [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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 [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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 [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]([Ge](Cl)(Cl)Cl)[C@@H]2C(C)=O)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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 GNGODSAXBVTVOZ-UNZDBHLUSA-N. The full InChI is InChI=1S/C23H35Cl3GeO3/c1-13(28)21-20(27(24,25)26)12-19-17-6-5-15-11-16(30-14(2)29)7-9-22(15,3)18(17)8-10-23(19,21)4/h15-21H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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 538.50 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-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 23239521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).