(8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H23IO — CID 53323466

IUPAC(8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4cccc(I)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23IO/c1-18-10-9-12-11-3-2-4-16(19)14(11)6-5-13(12)15(18)7-8-17(18)20/h2-4,12-13,15,17,20H,5-10H2,1H3/t12-,13-,15+,17+,18+/m1/s1
InChIKeyBSXOKQMCDBNCBK-YVEZLPLXSA-N
MW382.29 g/mol
LogP4.51
Rot. Bonds

About (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 53323466) has the molecular formula C18H23IO and a molecular weight of 382.29 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID53323466
Molecular FormulaC18H23IO
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name(8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4cccc(I)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23IO/c1-18-10-9-12-11-3-2-4-16(19)14(11)6-5-13(12)15(18)7-8-17(18)20/h2-4,12-13,15,17,20H,5-10H2,1H3/t12-,13-,15+,17+,18+/m1/s1
InChIKeyBSXOKQMCDBNCBK-YVEZLPLXSA-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'}

Analyze (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 53323466) is (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4cccc(I)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BSXOKQMCDBNCBK-YVEZLPLXSA-N. The full InChI is InChI=1S/C18H23IO/c1-18-10-9-12-11-3-2-4-16(19)14(11)6-5-13(12)15(18)7-8-17(18)20/h2-4,12-13,15,17,20H,5-10H2,1H3/t12-,13-,15+,17+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-4-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 (8R,9S,13S,14S,17S)-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 53323466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).