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

C30H48O2 — CID 162974413

IUPAC[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC(C=CC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4C3CCC12C)C(C)C
InChIInChI=1S/C30H48O2/c1-7-22(19(2)3)9-8-20(4)28-14-15-29-27-12-10-23-18-24(32-21(5)31)11-13-25(23)26(27)16-17-30(28,29)6/h8-10,19-20,22,24-29H,7,11-18H2,1-6H3
InChIKeyJFPLLQWDPGKKTE-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.98
Rot. Bonds6

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

[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162974413) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162974413
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC(C=CC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4C3CCC12C)C(C)C
InChIInChI=1S/C30H48O2/c1-7-22(19(2)3)9-8-20(4)28-14-15-29-27-12-10-23-18-24(32-21(5)31)11-13-25(23)26(27)16-17-30(28,29)6/h8-10,19-20,22,24-29H,7,11-18H2,1-6H3
InChIKeyJFPLLQWDPGKKTE-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
[(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
[(3S,5S,8R,10S,13R,17R)-7-acetyloxy-17-[(E,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 126582688
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91700844
(Z)-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid
CID 5381288
[(8S,9S,10R,13R,14S,17R)-5-chloro-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20831064
[(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10743556
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 18652152
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-bromohexanoate
CID 67855560
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681

Frequently Asked Questions

What is the IUPAC name of [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 162974413) is [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCC(C=CC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4C3CCC12C)C(C)C.
What is the InChIKey of [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JFPLLQWDPGKKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-7-22(19(2)3)9-8-20(4)28-14-15-29-27-12-10-23-18-24(32-21(5)31)11-13-25(23)26(27)16-17-30(28,29)6/h8-10,19-20,22,24-29H,7,11-18H2,1-6H3.
What are the key properties of [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 440.71 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162974413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).