(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C20H31IO4 — CID 163530297

IUPAC(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CCCC[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)C(C(=O)O)CC[C@@]12I
InChIInChI=1S/C20H31IO4/c1-18-7-4-3-5-11(18)9-14(22)16-13(18)10-15(23)19(2)12(17(24)25)6-8-20(16,19)21/h11-16,22-23H,3-10H2,1-2H3,(H,24,25)/t11-,12?,13-,14+,15-,16-,18-,19-,20+/m0/s1
InChIKeyDSKJYFRFZYABPT-ALWKZHJISA-N
MW462.37 g/mol
LogP3.62
Rot. Bonds1

About (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 163530297) has the molecular formula C20H31IO4 and a molecular weight of 462.37 g/mol. Its IUPAC name is (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID163530297
Molecular FormulaC20H31IO4
Molecular Weight462.37 g/mol
Exact Mass462.13
IUPAC Name(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CCCC[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)C(C(=O)O)CC[C@@]12I
InChIInChI=1S/C20H31IO4/c1-18-7-4-3-5-11(18)9-14(22)16-13(18)10-15(23)19(2)12(17(24)25)6-8-20(16,19)21/h11-16,22-23H,3-10H2,1-2H3,(H,24,25)/t11-,12?,13-,14+,15-,16-,18-,19-,20+/m0/s1
InChIKeyDSKJYFRFZYABPT-ALWKZHJISA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

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(4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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4-[(10S,13R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 163530297) is (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12CCCC[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)C(C(=O)O)CC[C@@]12I.
What is the InChIKey of (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is DSKJYFRFZYABPT-ALWKZHJISA-N. The full InChI is InChI=1S/C20H31IO4/c1-18-7-4-3-5-11(18)9-14(22)16-13(18)10-15(23)19(2)12(17(24)25)6-8-20(16,19)21/h11-16,22-23H,3-10H2,1-2H3,(H,24,25)/t11-,12?,13-,14+,15-,16-,18-,19-,20+/m0/s1.
What are the key properties of (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 462.37 g/mol, XLogP of 3.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 163530297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).