(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol

C30H52O — CID 10502684

IUPAC(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC=CC(C)(C)[C@@H]1C[C@@]3(C)O
InChIInChI=1S/C30H52O/c1-20(2)11-9-12-21(3)22-13-14-23-26-24(15-18-28(22,23)6)29(7)17-10-16-27(4,5)25(29)19-30(26,8)31/h10,16,20-26,31H,9,11-15,17-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,28-,29-,30-/m1/s1
InChIKeyPAVADGRTFGJSCT-ULSWZXRPSA-N
MW428.75 g/mol
LogP8.27
Rot. Bonds5

About (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol

(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 10502684) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID10502684
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC=CC(C)(C)[C@@H]1C[C@@]3(C)O
InChIInChI=1S/C30H52O/c1-20(2)11-9-12-21(3)22-13-14-23-26-24(15-18-28(22,23)6)29(7)17-10-16-27(4,5)25(29)19-30(26,8)31/h10,16,20-26,31H,9,11-15,17-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,28-,29-,30-/m1/s1
InChIKeyPAVADGRTFGJSCT-ULSWZXRPSA-N
XLogP8.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol with MolForge

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Related Compounds

4,10,13-trimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 633475
(2S,5S,8R,9S,10S,13R,14S,17R)-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]phenanthren-2-ol
CID 12724561
(4S,5R)-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-3,4-diol
CID 45044284
(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
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-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-3,4-diol
CID 124920057
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol
CID 143412613
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]phenanthren-6-ol
CID 543630
5-hydroperoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14017140
(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

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 10502684) is (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC=CC(C)(C)[C@@H]1C[C@@]3(C)O.
What is the InChIKey of (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is PAVADGRTFGJSCT-ULSWZXRPSA-N. The full InChI is InChI=1S/C30H52O/c1-20(2)11-9-12-21(3)22-13-14-23-26-24(15-18-28(22,23)6)29(7)17-10-16-27(4,5)25(29)19-30(26,8)31/h10,16,20-26,31H,9,11-15,17-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,28-,29-,30-/m1/s1.
What are the key properties of (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol?
(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 428.75 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 10502684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).