(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid

C18H22O4 — CID 53321635

IUPAC(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C(CC[C@@H]3c4ccc(O)cc4CC[C@H]32)[C@H]1O
InChIInChI=1S/C18H22O4/c19-10-2-4-11-9(7-10)1-3-13-12(11)5-6-14-15(13)8-16(17(14)20)18(21)22/h2,4,7,12-17,19-20H,1,3,5-6,8H2,(H,21,22)/t12-,13-,14?,15+,16-,17-/m1/s1
InChIKeyIIPMDMBADKOUTH-DDGPGRFVSA-N
MW302.37 g/mol
LogP2.53
Rot. Bonds1

About (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid

(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid (PubChem CID 53321635) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
PubChem CID53321635
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C(CC[C@@H]3c4ccc(O)cc4CC[C@H]32)[C@H]1O
InChIInChI=1S/C18H22O4/c19-10-2-4-11-9(7-10)1-3-13-12(11)5-6-14-15(13)8-16(17(14)20)18(21)22/h2,4,7,12-17,19-20H,1,3,5-6,8H2,(H,21,22)/t12-,13-,14?,15+,16-,17-/m1/s1
InChIKeyIIPMDMBADKOUTH-DDGPGRFVSA-N
XLogP2.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid with MolForge

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Related Compounds

2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 10247156
(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 21118274
2-(5-fluoro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxylic acid
CID 91368656
3-methoxy-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 123535129
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
CID 146232812
(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
17,17-dimethyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 66806140
(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
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid?
The IUPAC name of (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid (CID 53321635) is (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid.
What is the SMILES notation for (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid?
The canonical SMILES for (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2C(CC[C@@H]3c4ccc(O)cc4CC[C@H]32)[C@H]1O.
What is the InChIKey of (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid?
The InChIKey is IIPMDMBADKOUTH-DDGPGRFVSA-N. The full InChI is InChI=1S/C18H22O4/c19-10-2-4-11-9(7-10)1-3-13-12(11)5-6-14-15(13)8-16(17(14)20)18(21)22/h2,4,7,12-17,19-20H,1,3,5-6,8H2,(H,21,22)/t12-,13-,14?,15+,16-,17-/m1/s1.
What are the key properties of (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid?
(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid is sourced from PubChem (CID 53321635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).