(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

C25H30O4 — CID 71509098

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C25H30O4/c1-25-12-11-19-18-10-8-17(29-14-15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)22(26)23(27)24(25)28/h2-6,8,10,13,19-24,26-28H,7,9,11-12,14H2,1H3/t19-,20-,21-,22-,23-,24+,25+/m1/s1
InChIKeyNLYGQTXAMALBBN-BXWIXXPZSA-N
MW394.51 g/mol
LogP3.42
Rot. Bonds3

About (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

(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 (PubChem CID 71509098) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71509098
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C25H30O4/c1-25-12-11-19-18-10-8-17(29-14-15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)22(26)23(27)24(25)28/h2-6,8,10,13,19-24,26-28H,7,9,11-12,14H2,1H3/t19-,20-,21-,22-,23-,24+,25+/m1/s1
InChIKeyNLYGQTXAMALBBN-BXWIXXPZSA-N
XLogP3.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
CID 123259454
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
(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
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
(8R,9S,13S,14S)-16-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 90808021
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
CID 11202619

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is NLYGQTXAMALBBN-BXWIXXPZSA-N. The full InChI is InChI=1S/C25H30O4/c1-25-12-11-19-18-10-8-17(29-14-15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)22(26)23(27)24(25)28/h2-6,8,10,13,19-24,26-28H,7,9,11-12,14H2,1H3/t19-,20-,21-,22-,23-,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71509098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).