(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

C23H32O3 — CID 14626804

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IUPAC(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1
InChIKeyODYKCPYPRCJXLY-PZORDLPLSA-N
MW356.51 g/mol
LogP4.20
Rot. Bonds2

About (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol (PubChem CID 14626804) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
PubChem CID14626804
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1
InChIKeyODYKCPYPRCJXLY-PZORDLPLSA-N
XLogP4.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
The IUPAC name of (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol (CID 14626804) is (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
The canonical SMILES for (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol is C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
The InChIKey is ODYKCPYPRCJXLY-PZORDLPLSA-N. The full InChI is InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol has a molecular weight of 356.51 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol is sourced from PubChem (CID 14626804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).