(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene

C35H50 — CID 141028780

IUPAC(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene
SMILESCC(C)=CCC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](c2ccccc2)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C35H50/c1-24(2)12-11-13-25(3)28-17-18-30-27-16-19-32-33(4,5)29(26-14-9-8-10-15-26)20-23-35(32,7)31(27)21-22-34(28,30)6/h8-10,12,14-15,17-18,25,28-30,32H,11,13,16,19-23H2,1-7H3/t25-,28-,29-,30-,32+,34-,35-/m1/s1
InChIKeyPWVKWHUZBVFGTN-VHZKDCPASA-N
MW470.79 g/mol
LogP10.29
Rot. Bonds5

About (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene

(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 141028780) has the molecular formula C35H50 and a molecular weight of 470.79 g/mol. Its IUPAC name is (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene
PubChem CID141028780
Molecular FormulaC35H50
Molecular Weight470.79 g/mol
Exact Mass470.39
IUPAC Name(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene
SMILESCC(C)=CCC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](c2ccccc2)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C35H50/c1-24(2)12-11-13-25(3)28-17-18-30-27-16-19-32-33(4,5)29(26-14-9-8-10-15-26)20-23-35(32,7)31(27)21-22-34(28,30)6/h8-10,12,14-15,17-18,25,28-30,32H,11,13,16,19-23H2,1-7H3/t25-,28-,29-,30-,32+,34-,35-/m1/s1
InChIKeyPWVKWHUZBVFGTN-VHZKDCPASA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139936810
[(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate
CID 142026479
(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 70116139
[(3S,5R,10S,13R,14S,15R,17R)-15-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 139936814
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
(5R,10S,13R,14R,17R)-4,4,10,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 131849738
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 534942
(10S,13R,14R,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54450192
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 74052347
3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 74427964
(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 10321052

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene (CID 141028780) is (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene is CC(C)=CCC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](c2ccccc2)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is PWVKWHUZBVFGTN-VHZKDCPASA-N. The full InChI is InChI=1S/C35H50/c1-24(2)12-11-13-25(3)28-17-18-30-27-16-19-32-33(4,5)29(26-14-9-8-10-15-26)20-23-35(32,7)31(27)21-22-34(28,30)6/h8-10,12,14-15,17-18,25,28-30,32H,11,13,16,19-23H2,1-7H3/t25-,28-,29-,30-,32+,34-,35-/m1/s1.
What are the key properties of (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene?
(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 470.79 g/mol, XLogP of 10.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 141028780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).