(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

C18H24O3 — CID 165160466

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1[C@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C18H24O3/c1-18-9-8-12-11-5-3-2-4-10(11)6-7-13(12)14(18)15(19)16(20)17(18)21/h2-5,12-17,19-21H,6-9H2,1H3/t12-,13-,14-,15+,16+,17+,18+/m1/s1
InChIKeyDLGNIHMBCZNBLC-VKXCEXFMSA-N
MW288.39 g/mol
LogP1.85
Rot. Bonds

About (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

(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 (PubChem CID 165160466) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165160466
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1[C@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C18H24O3/c1-18-9-8-12-11-5-3-2-4-10(11)6-7-13(12)14(18)15(19)16(20)17(18)21/h2-5,12-17,19-21H,6-9H2,1H3/t12-,13-,14-,15+,16+,17+,18+/m1/s1
InChIKeyDLGNIHMBCZNBLC-VKXCEXFMSA-N
XLogP1.85
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(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
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
CID 161024241
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
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1[C@H](O)[C@H](O)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is DLGNIHMBCZNBLC-VKXCEXFMSA-N. The full InChI is InChI=1S/C18H24O3/c1-18-9-8-12-11-5-3-2-4-10(11)6-7-13(12)14(18)15(19)16(20)17(18)21/h2-5,12-17,19-21H,6-9H2,1H3/t12-,13-,14-,15+,16+,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 288.39 g/mol, XLogP of 1.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165160466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).