[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate

C31H41IO6 — CID 99570974

IUPAC[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(=O)Cc1ccc(I)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O
InChIInChI=1S/C31H41IO6/c1-18(33)31(36)14-11-25-28-24(10-13-30(25,31)4)29(3)12-9-23(37-19(2)34)16-21(29)17-26(28)38-27(35)15-20-5-7-22(32)8-6-20/h5-8,21,23-26,28,36H,9-17H2,1-4H3/t21-,23+,24+,25+,26-,28-,29+,30+,31+/m1/s1
InChIKeyRDEFJHHSORNCMD-SBUADMJJSA-N
MW636.57 g/mol
LogP5.65
Rot. Bonds5

About [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate

[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate (PubChem CID 99570974) has the molecular formula C31H41IO6 and a molecular weight of 636.57 g/mol. Its IUPAC name is [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate.

Molecular Properties

Compound Name[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate
PubChem CID99570974
Molecular FormulaC31H41IO6
Molecular Weight636.57 g/mol
Exact Mass636.19
IUPAC Name[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(=O)Cc1ccc(I)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O
InChIInChI=1S/C31H41IO6/c1-18(33)31(36)14-11-25-28-24(10-13-30(25,31)4)29(3)12-9-23(37-19(2)34)16-21(29)17-26(28)38-27(35)15-20-5-7-22(32)8-6-20/h5-8,21,23-26,28,36H,9-17H2,1-4H3/t21-,23+,24+,25+,26-,28-,29+,30+,31+/m1/s1
InChIKeyRDEFJHHSORNCMD-SBUADMJJSA-N
XLogP5.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate with MolForge

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Related Compounds

[(3R,5R,7S,8R,9S,10S,13S,14R,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate
CID 124903129
[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate
CID 129448183
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
[(3S,5R,10S,13S,16R,17S)-7,17-dihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159716344
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101160154
[(3S,5S,8R,10S,13R,17R)-7-acetyloxy-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 126582688
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 154336258

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate?
The IUPAC name of [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate (CID 99570974) is [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate.
What is the SMILES notation for [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate?
The canonical SMILES for [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(=O)Cc1ccc(I)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O.
What is the InChIKey of [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate?
The InChIKey is RDEFJHHSORNCMD-SBUADMJJSA-N. The full InChI is InChI=1S/C31H41IO6/c1-18(33)31(36)14-11-25-28-24(10-13-30(25,31)4)29(3)12-9-23(37-19(2)34)16-21(29)17-26(28)38-27(35)15-20-5-7-22(32)8-6-20/h5-8,21,23-26,28,36H,9-17H2,1-4H3/t21-,23+,24+,25+,26-,28-,29+,30+,31+/m1/s1.
What are the key properties of [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate?
[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate has a molecular weight of 636.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate is sourced from PubChem (CID 99570974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).