[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C24H35NO4 — CID 10787244

IUPAC[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(NC=O)C(C)=O)C1
InChIInChI=1S/C24H35NO4/c1-15(27)24(25-14-26)12-9-21-19-6-5-17-13-18(29-16(2)28)7-10-22(17,3)20(19)8-11-23(21,24)4/h5,14,18-21H,6-13H2,1-4H3,(H,25,26)/t18-,19+,20-,21-,22-,23-,24+/m0/s1
InChIKeyGBKLCYGTLRQIKD-DAVSBLIESA-N
MW401.55 g/mol
LogP3.95
Rot. Bonds4

About [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10787244) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10787244
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(NC=O)C(C)=O)C1
InChIInChI=1S/C24H35NO4/c1-15(27)24(25-14-26)12-9-21-19-6-5-17-13-18(29-16(2)28)7-10-22(17,3)20(19)8-11-23(21,24)4/h5,14,18-21H,6-13H2,1-4H3,(H,25,26)/t18-,19+,20-,21-,22-,23-,24+/m0/s1
InChIKeyGBKLCYGTLRQIKD-DAVSBLIESA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(3S,8S,9R,10R,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl] acetate
CID 129448252
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 10787244) is [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(NC=O)C(C)=O)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GBKLCYGTLRQIKD-DAVSBLIESA-N. The full InChI is InChI=1S/C24H35NO4/c1-15(27)24(25-14-26)12-9-21-19-6-5-17-13-18(29-16(2)28)7-10-22(17,3)20(19)8-11-23(21,24)4/h5,14,18-21H,6-13H2,1-4H3,(H,25,26)/t18-,19+,20-,21-,22-,23-,24+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 401.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10787244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).