cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C34H60 — CID 162261831

IUPACcyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC1CCC1.CCC[C@H]1CCC2(C)C(=CC[C@@H]3C2CCC2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H52.C4H8/c1-7-9-23-16-18-29(5)24(20-23)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)30(27,6)19-17-28(25)29;1-2-4-3-1/h12,21-23,25-28H,7-11,13-20H2,1-6H3;1-4H2/t22-,23+,25+,26?,27+,28?,29?,30?;/m1./s1
InChIKeyZZIVWVJVTTWYJG-BBDNJBNRSA-N
MW468.85 g/mol
LogP11.00
Rot. Bonds7

About cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 162261831) has the molecular formula C34H60 and a molecular weight of 468.85 g/mol. Its IUPAC name is cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Namecyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID162261831
Molecular FormulaC34H60
Molecular Weight468.85 g/mol
Exact Mass468.47
IUPAC Namecyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC1CCC1.CCC[C@H]1CCC2(C)C(=CC[C@@H]3C2CCC2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H52.C4H8/c1-7-9-23-16-18-29(5)24(20-23)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)30(27,6)19-17-28(25)29;1-2-4-3-1/h12,21-23,25-28H,7-11,13-20H2,1-6H3;1-4H2/t22-,23+,25+,26?,27+,28?,29?,30?;/m1./s1
InChIKeyZZIVWVJVTTWYJG-BBDNJBNRSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 145189649
3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 102247368
5-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanal
CID 87932732
2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetaldehyde
CID 87771011
5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 54000943
cyclohexane;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175058500
3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143562521
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(3-phenylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 134943583
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423

Frequently Asked Questions

What is the IUPAC name of cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 162261831) is cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C1CCC1.CCC[C@H]1CCC2(C)C(=CC[C@@H]3C2CCC2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ZZIVWVJVTTWYJG-BBDNJBNRSA-N. The full InChI is InChI=1S/C30H52.C4H8/c1-7-9-23-16-18-29(5)24(20-23)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)30(27,6)19-17-28(25)29;1-2-4-3-1/h12,21-23,25-28H,7-11,13-20H2,1-6H3;1-4H2/t22-,23+,25+,26?,27+,28?,29?,30?;/m1./s1.
What are the key properties of cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 468.85 g/mol, XLogP of 11.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 162261831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).