(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

C30H36 — CID 143730671

IUPAC(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
SMILESC=Cc1cc2c(cc1Cc1ccccc1)C1CCC3(C)/C(=C\CC)CCC3C1CC2
InChIInChI=1S/C30H36/c1-4-9-25-13-15-29-27-14-12-23-19-22(5-2)24(18-21-10-7-6-8-11-21)20-28(23)26(27)16-17-30(25,29)3/h5-11,19-20,26-27,29H,2,4,12-18H2,1,3H3/b25-9-
InChIKeyVXNDLRUYSNIQMX-MWYAZZEHSA-N
MW396.62 g/mol
LogP8.11
Rot. Bonds4

About (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 143730671) has the molecular formula C30H36 and a molecular weight of 396.62 g/mol. Its IUPAC name is (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
PubChem CID143730671
Molecular FormulaC30H36
Molecular Weight396.62 g/mol
Exact Mass396.28
IUPAC Name(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
SMILESC=Cc1cc2c(cc1Cc1ccccc1)C1CCC3(C)/C(=C\CC)CCC3C1CC2
InChIInChI=1S/C30H36/c1-4-9-25-13-15-29-27-14-12-23-19-22(5-2)24(18-21-10-7-6-8-11-21)20-28(23)26(27)16-17-30(25,29)3/h5-11,19-20,26-27,29H,2,4,12-18H2,1,3H3/b25-9-
InChIKeyVXNDLRUYSNIQMX-MWYAZZEHSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.11
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

(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 53363546
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91275841
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91213641
(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
CID 101220605
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine
CID 54545793
(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
CID 46197573

Frequently Asked Questions

What is the IUPAC name of (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
The IUPAC name of (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (CID 143730671) is (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
The canonical SMILES for (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is C=Cc1cc2c(cc1Cc1ccccc1)C1CCC3(C)/C(=C\CC)CCC3C1CC2.
What is the InChIKey of (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
The InChIKey is VXNDLRUYSNIQMX-MWYAZZEHSA-N. The full InChI is InChI=1S/C30H36/c1-4-9-25-13-15-29-27-14-12-23-19-22(5-2)24(18-21-10-7-6-8-11-21)20-28(23)26(27)16-17-30(25,29)3/h5-11,19-20,26-27,29H,2,4,12-18H2,1,3H3/b25-9-.
What are the key properties of (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 396.62 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 143730671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).