[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

C28H46O2 — CID 163057479

IUPAC[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2[C@@H](C)/C=C\CC(C)C)C1
InChIInChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)26-13-14-27-25-11-9-21-17-22(30-20(4)29)10-12-23(21)24(25)15-16-28(26,27)5/h6,8,18-19,21-27H,7,9-17H2,1-5H3/b8-6-/t19-,21-,22-,23-,24+,25+,26-,27+,28+/m0/s1
InChIKeyUCACJVAPKGZMLE-NEXQQKDZSA-N
MW414.67 g/mol
LogP7.43
Rot. Bonds5

About [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163057479) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163057479
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2[C@@H](C)/C=C\CC(C)C)C1
InChIInChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)26-13-14-27-25-11-9-21-17-22(30-20(4)29)10-12-23(21)24(25)15-16-28(26,27)5/h6,8,18-19,21-27H,7,9-17H2,1-5H3/b8-6-/t19-,21-,22-,23-,24+,25+,26-,27+,28+/m0/s1
InChIKeyUCACJVAPKGZMLE-NEXQQKDZSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-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 163188260
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-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 162928945
13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 74051401
(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424840
(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]hex-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 102480013
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-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 163081386
[(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-3,5,11-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 163136556
[(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,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 125031246

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163057479) is [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2[C@@H](C)/C=C\CC(C)C)C1.
What is the InChIKey of [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UCACJVAPKGZMLE-NEXQQKDZSA-N. The full InChI is InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)26-13-14-27-25-11-9-21-17-22(30-20(4)29)10-12-23(21)24(25)15-16-28(26,27)5/h6,8,18-19,21-27H,7,9-17H2,1-5H3/b8-6-/t19-,21-,22-,23-,24+,25+,26-,27+,28+/m0/s1.
What are the key properties of [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 414.67 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163057479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).