(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H47IO2 — CID 135212208

IUPAC(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCC(O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@](O)(I)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47IO2/c1-18(7-12-24(30)25(2,3)4)21-10-11-22-20-9-8-19-17-28(29,31)16-15-26(19,5)23(20)13-14-27(21,22)6/h17-18,20-24,30-31H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24?,26+,27-,28+/m1/s1
InChIKeyQRMQMZHMTBXVOP-MPRZJVLYSA-N
MW542.59 g/mol
LogP7.51
Rot. Bonds4

About (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 135212208) has the molecular formula C28H47IO2 and a molecular weight of 542.59 g/mol. Its IUPAC name is (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID135212208
Molecular FormulaC28H47IO2
Molecular Weight542.59 g/mol
Exact Mass542.26
IUPAC Name(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCC(O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@](O)(I)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47IO2/c1-18(7-12-24(30)25(2,3)4)21-10-11-22-20-9-8-19-17-28(29,31)16-15-26(19,5)23(20)13-14-27(21,22)6/h17-18,20-24,30-31H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24?,26+,27-,28+/m1/s1
InChIKeyQRMQMZHMTBXVOP-MPRZJVLYSA-N
XLogP7.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol
CID 145230710
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 99569636
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-olate
CID 172574910
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600734
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(8R,9R,10R,13R,14R,17S)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031666

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 135212208) is (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCC(O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@](O)(I)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QRMQMZHMTBXVOP-MPRZJVLYSA-N. The full InChI is InChI=1S/C28H47IO2/c1-18(7-12-24(30)25(2,3)4)21-10-11-22-20-9-8-19-17-28(29,31)16-15-26(19,5)23(20)13-14-27(21,22)6/h17-18,20-24,30-31H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24?,26+,27-,28+/m1/s1.
What are the key properties of (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 542.59 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 135212208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).