(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol

C34H53IO — CID 67882829

IUPAC(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(I)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H53IO/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(35)12-10-24)32(36)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,36H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1
InChIKeyQGICNMLSQHHUJH-LLFMJMIXSA-N
MW604.70 g/mol
LogP9.54
Rot. Bonds7

About (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol

(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol (PubChem CID 67882829) has the molecular formula C34H53IO and a molecular weight of 604.70 g/mol. Its IUPAC name is (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol.

Molecular Properties

Compound Name(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol
PubChem CID67882829
Molecular FormulaC34H53IO
Molecular Weight604.70 g/mol
Exact Mass604.31
IUPAC Name(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(I)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H53IO/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(35)12-10-24)32(36)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,36H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1
InChIKeyQGICNMLSQHHUJH-LLFMJMIXSA-N
XLogP9.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol?
The IUPAC name of (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol (CID 67882829) is (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol.
What is the SMILES notation for (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol?
The canonical SMILES for (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(I)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol?
The InChIKey is QGICNMLSQHHUJH-LLFMJMIXSA-N. The full InChI is InChI=1S/C34H53IO/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(35)12-10-24)32(36)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,36H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1.
What are the key properties of (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol?
(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol has a molecular weight of 604.70 g/mol, XLogP of 9.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-iodophenyl)methyl]-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-3-ol is sourced from PubChem (CID 67882829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).