17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C31H50O2 — CID 73105953

IUPAC17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC=C(C)C(C=CC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)(C)C
InChIInChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3
InChIKeyFGXRQUHWLBWKIC-UHFFFAOYSA-N
MW454.74 g/mol
LogP7.33
Rot. Bonds4

About 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 73105953) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID73105953
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC=C(C)C(C=CC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)(C)C
InChIInChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3
InChIKeyFGXRQUHWLBWKIC-UHFFFAOYSA-N
XLogP7.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162905146
(3S,7S,10R,13R)-10,13-dimethyl-17-[(E)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10411113
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 163114168
2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 88634399
(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 42615698
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10837034
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 57313671
(3R,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 57324218
(3S,7S,10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 157009859
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139075471
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3E,5R)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101412459
(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3E,5S)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162941883

Frequently Asked Questions

What is the IUPAC name of 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 73105953) is 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C=C(C)C(C=CC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)(C)C.
What is the InChIKey of 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is FGXRQUHWLBWKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3.
What are the key properties of 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 454.74 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 73105953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).