ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C33H62 — CID 177352545

IUPACethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC.CC.CC.CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(C)CC1=CC3
InChIInChI=1S/C28H46.2C2H6.CH4/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;2*1-2;/h10,19-21,24-25H,7-9,11-18H2,1-6H3;2*1-2H3;1H4
InChIKeyUYVGTKRSOTZETN-UHFFFAOYSA-N
MW458.86 g/mol
LogP11.42
Rot. Bonds5

About ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 177352545) has the molecular formula C33H62 and a molecular weight of 458.86 g/mol. Its IUPAC name is ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID177352545
Molecular FormulaC33H62
Molecular Weight458.86 g/mol
Exact Mass458.49
IUPAC Nameethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC.CC.CC.CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(C)CC1=CC3
InChIInChI=1S/C28H46.2C2H6.CH4/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;2*1-2;/h10,19-21,24-25H,7-9,11-18H2,1-6H3;2*1-2H3;1H4
InChIKeyUYVGTKRSOTZETN-UHFFFAOYSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56625046
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6400602
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 155634080
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
(3R,8S,9S,10R,13R,14S,17R)-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 59204135
(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
ethane;molecular hydrogen;(8S,10R,13R,17R)-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 177028676
17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67678810
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 177352545) is ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is C.CC.CC.CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(C)CC1=CC3.
What is the InChIKey of ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is UYVGTKRSOTZETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46.2C2H6.CH4/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;2*1-2;/h10,19-21,24-25H,7-9,11-18H2,1-6H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 458.86 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 177352545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).