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

C18H23ClO — CID 125471674

IUPAC(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1C[C@@H](Cl)[C@H]2O
InChIInChI=1S/C18H23ClO/c1-18-9-8-13-12-5-3-2-4-11(12)6-7-14(13)15(18)10-16(19)17(18)20/h2-5,13-17,20H,6-10H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyVMBIDUQRUCRXET-PNVOZDDCSA-N
MW290.83 g/mol
LogP4.12
Rot. Bonds

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

(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 125471674) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17S)-16-chloro-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,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID125471674
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1C[C@@H](Cl)[C@H]2O
InChIInChI=1S/C18H23ClO/c1-18-9-8-13-12-5-3-2-4-11(12)6-7-14(13)15(18)10-16(19)17(18)20/h2-5,13-17,20H,6-10H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyVMBIDUQRUCRXET-PNVOZDDCSA-N
XLogP4.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
CID 75030680
ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 142141819
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17S)-16-chloro-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,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 125471674) is (8R,9S,13S,14S,16R,17S)-16-chloro-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,16R,17S)-16-chloro-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,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1C[C@@H](Cl)[C@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VMBIDUQRUCRXET-PNVOZDDCSA-N. The full InChI is InChI=1S/C18H23ClO/c1-18-9-8-13-12-5-3-2-4-11(12)6-7-14(13)15(18)10-16(19)17(18)20/h2-5,13-17,20H,6-10H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 290.83 g/mol, XLogP of 4.12, 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,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 125471674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).