(8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H23IO — CID 70448972

IUPAC(8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4c(I)cccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23IO/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(19)17(11)13/h2-4,12-14,16,20H,5-10H2,1H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyKESWFFFSHBSRKW-PEEYHIECSA-N
MW382.29 g/mol
LogP4.51
Rot. Bonds

About (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70448972) has the molecular formula C18H23IO and a molecular weight of 382.29 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70448972
Molecular FormulaC18H23IO
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name(8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4c(I)cccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23IO/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(19)17(11)13/h2-4,12-14,16,20H,5-10H2,1H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyKESWFFFSHBSRKW-PEEYHIECSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
[(9S,14S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]boronic acid
CID 165392437
(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90221071
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate
CID 53461764
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 70448972) is (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4c(I)cccc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is KESWFFFSHBSRKW-PEEYHIECSA-N. The full InChI is InChI=1S/C18H23IO/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(19)17(11)13/h2-4,12-14,16,20H,5-10H2,1H3/t12-,13+,14+,16+,18+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 382.29 g/mol, XLogP of 4.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-1-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70448972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).