(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H23IO — CID 53321998

IUPAC(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4cc(I)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23IO/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1
InChIKeyPCGVVMRRBITPKA-YFUQURRKSA-N
MW382.29 g/mol
LogP4.51
Rot. Bonds

About (8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 53321998) has the molecular formula C18H23IO and a molecular weight of 382.29 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-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)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID53321998
Molecular FormulaC18H23IO
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4cc(I)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23IO/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1
InChIKeyPCGVVMRRBITPKA-YFUQURRKSA-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)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dehydroabietyl alcohol
CID 15586718
3-Deoxyestradiol
CID 228944
(8R,9S,13S,14S,17S)-3-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53325060
Phycomysterol A
CID 11794191
3alpha-HYDROXY-4,4-BISNOR-8,11,13-PODOCARPATRIENE
CID 6708760
Neoergosterol
CID 10571850
(8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-vinyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 44441860
(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
(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155522503
17-Phenylandrosta-5,16-dien-3b-ol
CID 129811602
[(1S,4aS,10aR)-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 132575131
17beta-[2-(4-Tolyl)ethynyl]-5alpha-androstane-3alpha-ol
CID 11773714

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-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)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 53321998) is (8R,9S,13S,14S,17S)-2-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)-2-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)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4cc(I)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is PCGVVMRRBITPKA-YFUQURRKSA-N. The full InChI is InChI=1S/C18H23IO/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-2-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)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 53321998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).