(2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C29H37IO4 — CID 11124685

IUPAC(2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Oc4ccc(C)cc4I)=CC[C@@H]32)C1
InChIInChI=1S/C29H37IO4/c1-17-5-10-26(25(30)15-17)34-27(32)24-9-8-22-21-7-6-19-16-20(33-18(2)31)11-13-28(19,3)23(21)12-14-29(22,24)4/h5,9-10,15,19-23H,6-8,11-14,16H2,1-4H3/t19-,20+,21-,22-,23-,28-,29-/m0/s1
InChIKeyKLQWPNOARYYWHW-SNHQIJRISA-N
MW576.52 g/mol
LogP7.02
Rot. Bonds3

About (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

(2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 11124685) has the molecular formula C29H37IO4 and a molecular weight of 576.52 g/mol. Its IUPAC name is (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Name(2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID11124685
Molecular FormulaC29H37IO4
Molecular Weight576.52 g/mol
Exact Mass576.17
IUPAC Name(2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Oc4ccc(C)cc4I)=CC[C@@H]32)C1
InChIInChI=1S/C29H37IO4/c1-17-5-10-26(25(30)15-17)34-27(32)24-9-8-22-21-7-6-19-16-20(33-18(2)31)11-13-28(19,3)23(21)12-14-29(22,24)4/h5,9-10,15,19-23H,6-8,11-14,16H2,1-4H3/t19-,20+,21-,22-,23-,28-,29-/m0/s1
InChIKeyKLQWPNOARYYWHW-SNHQIJRISA-N
XLogP7.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
[(3R,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7079271
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868030
4-[[(3S,5S,8S,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 11874145
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4521655
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658

Frequently Asked Questions

What is the IUPAC name of (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 11124685) is (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Oc4ccc(C)cc4I)=CC[C@@H]32)C1.
What is the InChIKey of (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is KLQWPNOARYYWHW-SNHQIJRISA-N. The full InChI is InChI=1S/C29H37IO4/c1-17-5-10-26(25(30)15-17)34-27(32)24-9-8-22-21-7-6-19-16-20(33-18(2)31)11-13-28(19,3)23(21)12-14-29(22,24)4/h5,9-10,15,19-23H,6-8,11-14,16H2,1-4H3/t19-,20+,21-,22-,23-,28-,29-/m0/s1.
What are the key properties of (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
(2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-4-methylphenyl) (3R,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 11124685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).