3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C31H54 — CID 163870154

IUPAC3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=CC(C)CCCC(C)C1CCC2C3CCC4C(C)(C)C(C)CCC4(C)C3CCC12C
InChIInChI=1S/C31H54/c1-9-21(2)11-10-12-22(3)25-14-15-26-24-13-16-28-29(5,6)23(4)17-19-31(28,8)27(24)18-20-30(25,26)7/h9,21-28H,1,10-20H2,2-8H3
InChIKeyPKCBJAFPXWCABK-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.55
Rot. Bonds6

About 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 163870154) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID163870154
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Name3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=CC(C)CCCC(C)C1CCC2C3CCC4C(C)(C)C(C)CCC4(C)C3CCC12C
InChIInChI=1S/C31H54/c1-9-21(2)11-10-12-22(3)25-14-15-26-24-13-16-28-29(5,6)23(4)17-19-31(28,8)27(24)18-20-30(25,26)7/h9,21-28H,1,10-20H2,2-8H3
InChIKeyPKCBJAFPXWCABK-UHFFFAOYSA-N
XLogP9.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

3,4,4,10,13-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 147667311
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
(3aR,3bR,5aR,6R,8aS,8bR,10aR)-3a,5a-dimethyl-6-[(2S)-6-methylheptan-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]indol-1-ium
CID 11872017
(3aR,3bR,5aR,6R,8aS,8bR,10aR)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]indol-1-ium
CID 11872015
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
17-[(2R)-hex-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429421
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
CID 144664040
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383

Frequently Asked Questions

What is the IUPAC name of 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 163870154) is 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C=CC(C)CCCC(C)C1CCC2C3CCC4C(C)(C)C(C)CCC4(C)C3CCC12C.
What is the InChIKey of 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is PKCBJAFPXWCABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54/c1-9-21(2)11-10-12-22(3)25-14-15-26-24-13-16-28-29(5,6)23(4)17-19-31(28,8)27(24)18-20-30(25,26)7/h9,21-28H,1,10-20H2,2-8H3.
What are the key properties of 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 426.77 g/mol, XLogP of 9.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 163870154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).