(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C25H36 — CID 143915305

IUPAC(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(=CCC4(C)C3C[C@@H](C)C4C(=C)CC)C2(C)CC1
InChIInChI=1S/C25H36/c1-7-17(3)23-18(4)15-22-20-9-8-19-14-16(2)10-12-24(19,5)21(20)11-13-25(22,23)6/h11,14,18,20,22-23H,2-3,7-10,12-13,15H2,1,4-6H3/t18-,20?,22?,23?,24?,25?/m1/s1
InChIKeySNHGJGXDMFUBJP-UCMHHUBYSA-N
MW336.56 g/mol
LogP7.25
Rot. Bonds2

About (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 143915305) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID143915305
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(=CCC4(C)C3C[C@@H](C)C4C(=C)CC)C2(C)CC1
InChIInChI=1S/C25H36/c1-7-17(3)23-18(4)15-22-20-9-8-19-14-16(2)10-12-24(19,5)21(20)11-13-25(22,23)6/h11,14,18,20,22-23H,2-3,7-10,12-13,15H2,1,4-6H3/t18-,20?,22?,23?,24?,25?/m1/s1
InChIKeySNHGJGXDMFUBJP-UCMHHUBYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143915274
(10S,13S)-17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;ethane;2-methylprop-1-ene
CID 143915269
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155196092
[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
3,3-dihydroxy-4-oxo-4-[(8S,10S,13S,14S,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 70459744
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
[2-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 160924854

Frequently Asked Questions

What is the IUPAC name of (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 143915305) is (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C1C=C2CCC3C(=CCC4(C)C3C[C@@H](C)C4C(=C)CC)C2(C)CC1.
What is the InChIKey of (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is SNHGJGXDMFUBJP-UCMHHUBYSA-N. The full InChI is InChI=1S/C25H36/c1-7-17(3)23-18(4)15-22-20-9-8-19-14-16(2)10-12-24(19,5)21(20)11-13-25(22,23)6/h11,14,18,20,22-23H,2-3,7-10,12-13,15H2,1,4-6H3/t18-,20?,22?,23?,24?,25?/m1/s1.
What are the key properties of (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 336.56 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 143915305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).