(8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C29H32O2 — CID 53325061

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc2ccccc12
InChIInChI=1S/C29H32O2/c1-28-15-13-25-24-12-10-22(30)17-20(24)9-11-26(25)27(28)14-16-29(28,31)18-21-7-4-6-19-5-2-3-8-23(19)21/h2-8,10,12,17,25-27,30-31H,9,11,13-16,18H2,1H3/t25-,26-,27+,28+,29-/m1/s1
InChIKeyOOWFOSWUCIMXNB-MJXUZWQSSA-N
MW412.57 g/mol
LogP6.38
Rot. Bonds2

About (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53325061) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID53325061
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc2ccccc12
InChIInChI=1S/C29H32O2/c1-28-15-13-25-24-12-10-22(30)17-20(24)9-11-26(25)27(28)14-16-29(28,31)18-21-7-4-6-19-5-2-3-8-23(19)21/h2-8,10,12,17,25-27,30-31H,9,11,13-16,18H2,1H3/t25-,26-,27+,28+,29-/m1/s1
InChIKeyOOWFOSWUCIMXNB-MJXUZWQSSA-N
XLogP6.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53325061) is (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc2ccccc12.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is OOWFOSWUCIMXNB-MJXUZWQSSA-N. The full InChI is InChI=1S/C29H32O2/c1-28-15-13-25-24-12-10-22(30)17-20(24)9-11-26(25)27(28)14-16-29(28,31)18-21-7-4-6-19-5-2-3-8-23(19)21/h2-8,10,12,17,25-27,30-31H,9,11,13-16,18H2,1H3/t25-,26-,27+,28+,29-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 412.57 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-13-methyl-17-(naphthalen-1-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53325061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).