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

C24H34 — CID 143915274

IUPAC17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(=CCC4(C)C(C(=C)CC)CCC34)C2(C)CC1
InChIInChI=1S/C24H34/c1-6-17(3)20-9-10-21-19-8-7-18-15-16(2)11-13-23(18,4)22(19)12-14-24(20,21)5/h12,15,19-21H,2-3,6-11,13-14H2,1,4-5H3
InChIKeyHJXSMWHTBBBWCX-UHFFFAOYSA-N
MW322.54 g/mol
LogP7.01
Rot. Bonds2

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

17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 143915274) has the molecular formula C24H34 and a molecular weight of 322.54 g/mol. Its IUPAC name is 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID143915274
Molecular FormulaC24H34
Molecular Weight322.54 g/mol
Exact Mass322.27
IUPAC Name17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(=CCC4(C)C(C(=C)CC)CCC34)C2(C)CC1
InChIInChI=1S/C24H34/c1-6-17(3)20-9-10-21-19-8-7-18-15-16(2)11-13-23(18,4)22(19)12-14-24(20,21)5/h12,15,19-21H,2-3,6-11,13-14H2,1,4-5H3
InChIKeyHJXSMWHTBBBWCX-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 57.01
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

(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
(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
(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
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
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 142863266
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 75021372
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate
CID 56984845
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

Frequently Asked Questions

What is the IUPAC name of 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of 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) is 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C1C=C2CCC3C(=CCC4(C)C(C(=C)CC)CCC34)C2(C)CC1.
What is the InChIKey of 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is HJXSMWHTBBBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34/c1-6-17(3)20-9-10-21-19-8-7-18-15-16(2)11-13-23(18,4)22(19)12-14-24(20,21)5/h12,15,19-21H,2-3,6-11,13-14H2,1,4-5H3.
What are the key properties of 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 322.54 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 143915274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).