(3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C25H40 — CID 142981642

IUPAC(3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CC12CCC3C(CCC4C[C@H](C)CCC43C)C1CCC2C/C=C\C
InChIInChI=1S/C25H40/c1-5-7-8-19-10-12-23-21-11-9-20-17-18(3)13-15-24(20,4)22(21)14-16-25(19,23)6-2/h5-7,18-23H,2,8-17H2,1,3-4H3/b7-5-/t18-,19?,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeySDAGBLOLCKUSJB-NBSNQITISA-N
MW340.60 g/mol
LogP7.41
Rot. Bonds3

About (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 142981642) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID142981642
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CC12CCC3C(CCC4C[C@H](C)CCC43C)C1CCC2C/C=C\C
InChIInChI=1S/C25H40/c1-5-7-8-19-10-12-23-21-11-9-20-17-18(3)13-15-24(20,4)22(21)14-16-25(19,23)6-2/h5-7,18-23H,2,8-17H2,1,3-4H3/b7-5-/t18-,19?,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeySDAGBLOLCKUSJB-NBSNQITISA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
N,N,3,10,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 174182390
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490163
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359591
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(17R)-14,17-dimethyl-9-methylidenepentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-ene
CID 142981634

Frequently Asked Questions

What is the IUPAC name of (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 142981642) is (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=CC12CCC3C(CCC4C[C@H](C)CCC43C)C1CCC2C/C=C\C.
What is the InChIKey of (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is SDAGBLOLCKUSJB-NBSNQITISA-N. The full InChI is InChI=1S/C25H40/c1-5-7-8-19-10-12-23-21-11-9-20-17-18(3)13-15-24(20,4)22(21)14-16-25(19,23)6-2/h5-7,18-23H,2,8-17H2,1,3-4H3/b7-5-/t18-,19?,20?,21?,22?,23?,24?,25?/m1/s1.
What are the key properties of (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 340.60 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-17-[(Z)-but-2-enyl]-13-ethenyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 142981642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).