[(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H44O2 — CID 163082263

IUPAC[(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C2=CC[C@@]2(C)[C@@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,15,19-21,24,26-27H,12-14,16-18H2,1-7H3/b9-8+/t20-,21-,24-,26+,27-,29-,30-/m0/s1
InChIKeyUSXNJOVHHSKEBV-LIPSXSSPSA-N
MW436.68 g/mol
LogP7.82
Rot. Bonds5

About [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163082263) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163082263
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name[(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C2=CC[C@@]2(C)[C@@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,15,19-21,24,26-27H,12-14,16-18H2,1-7H3/b9-8+/t20-,21-,24-,26+,27-,29-,30-/m0/s1
InChIKeyUSXNJOVHHSKEBV-LIPSXSSPSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(-)-Cholesteryl acetate
CID 2723897
Beta-Sitosteryl Acetate
CID 5354503
Cholesteryl arachidonate
CID 6479222
cholesteryl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)
CID 10372299
Npc155187
CID 521199
Ergosterol, acetate
CID 6436903
Cholesteryl butyrate
CID 101741
Ergosteryl oleate
CID 25271616
Cholest-5-en-3-ol (3beta)-, 3-propanoate
CID 2734988
Cholesteryl cervonate
CID 14274978
Ergosteryl palmitate
CID 57339245
Euphol acetate
CID 6427358

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 163082263) is [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C2=CC[C@@]2(C)[C@@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is USXNJOVHHSKEBV-LIPSXSSPSA-N. The full InChI is InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,15,19-21,24,26-27H,12-14,16-18H2,1-7H3/b9-8+/t20-,21-,24-,26+,27-,29-,30-/m0/s1.
What are the key properties of [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 436.68 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163082263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).