(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C30H50O — CID 69494679

IUPAC(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCC/C(C)=C1\CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21+/t23-,24-,25-,26?,28-,29-,30-/m0/s1
InChIKeyCKYVHRSYUPJCLG-ZMSVHBOVSA-N
MW426.73 g/mol
LogP8.48
Rot. Bonds3

About (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 69494679) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID69494679
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCC/C(C)=C1\CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21+/t23-,24-,25-,26?,28-,29-,30-/m0/s1
InChIKeyCKYVHRSYUPJCLG-ZMSVHBOVSA-N
XLogP8.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 91252302
(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 139585223
(5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 154790471
(5aR,5bR,7aR,9S,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162969543
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
(3R,5S,8S,9S,10R,12S,14R,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 171363553
(3S,5R,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124909915
(8R,10R,12R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590892
(14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158584672
(3R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590883
(3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 139292018
17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163067889

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 69494679) is (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)=CCC/C(C)=C1\CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is CKYVHRSYUPJCLG-ZMSVHBOVSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21+/t23-,24-,25-,26?,28-,29-,30-/m0/s1.
What are the key properties of (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 426.73 g/mol, XLogP of 8.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 69494679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).