(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H45IO — CID 167490251

IUPAC(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](C5CC5)C[C@H]([C@H](C)CI)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H45IO/c1-5-27(29)13-12-25(3)19(15-27)8-9-20-22(25)10-11-26(4)23(17(2)16-28)14-21(24(20)26)18-6-7-18/h17-24,29H,5-16H2,1-4H3/t17-,19+,20-,21-,22+,23-,24-,25+,26-,27+/m1/s1
InChIKeyBWOFGZIGHTYCIB-WKMBEXHPSA-N
MW512.56 g/mol
LogP7.49
Rot. Bonds4

About (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 167490251) has the molecular formula C27H45IO and a molecular weight of 512.56 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID167490251
Molecular FormulaC27H45IO
Molecular Weight512.56 g/mol
Exact Mass512.25
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](C5CC5)C[C@H]([C@H](C)CI)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H45IO/c1-5-27(29)13-12-25(3)19(15-27)8-9-20-22(25)10-11-26(4)23(17(2)16-28)14-21(24(20)26)18-6-7-18/h17-24,29H,5-16H2,1-4H3/t17-,19+,20-,21-,22+,23-,24-,25+,26-,27+/m1/s1
InChIKeyBWOFGZIGHTYCIB-WKMBEXHPSA-N
XLogP7.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490533
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490449
(3S,5S,8R,9S,10S,13S,14S,15S)-15-cyclopropyl-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 167490271
15-cyclopropyl-17-(1-hydroxypropan-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-ol;ethane
CID 167489997
1-[(3S,15S)-3-ethyl-3-hydroxy-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167490504
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642816
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455113
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455041

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 167490251) is (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](C5CC5)C[C@H]([C@H](C)CI)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BWOFGZIGHTYCIB-WKMBEXHPSA-N. The full InChI is InChI=1S/C27H45IO/c1-5-27(29)13-12-25(3)19(15-27)8-9-20-22(25)10-11-26(4)23(17(2)16-28)14-21(24(20)26)18-6-7-18/h17-24,29H,5-16H2,1-4H3/t17-,19+,20-,21-,22+,23-,24-,25+,26-,27+/m1/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 512.56 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167490251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).