(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene

C25H34O — CID 154246701

IUPAC(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(Oc4ccccc4)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H34O/c1-24-14-6-9-22(24)21-11-10-18-17-20(26-19-7-4-3-5-8-19)12-16-25(18,2)23(21)13-15-24/h3-5,7-8,12,16,18,20-23H,6,9-11,13-15,17H2,1-2H3/t18-,20?,21-,22-,23-,24-,25-/m0/s1
InChIKeyABTKOZMMWBKFHK-KBCLHDOESA-N
MW350.55 g/mol
LogP6.64
Rot. Bonds2

About (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene

(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene (PubChem CID 154246701) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
PubChem CID154246701
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(Oc4ccccc4)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H34O/c1-24-14-6-9-22(24)21-11-10-18-17-20(26-19-7-4-3-5-8-19)12-16-25(18,2)23(21)13-15-24/h3-5,7-8,12,16,18,20-23H,6,9-11,13-15,17H2,1-2H3/t18-,20?,21-,22-,23-,24-,25-/m0/s1
InChIKeyABTKOZMMWBKFHK-KBCLHDOESA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
benzoic acid;(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174789546
[(3S,5R,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91748385
trimethyl-[[(3S,5R,10R,13S,17R)-10,13,17-trimethyl-3-trimethylsilyloxy-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 91748442
(8S,9S,10R,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-amine
CID 154191384
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-1-amine
CID 69399248
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate
CID 15887730
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene?
The IUPAC name of (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene (CID 154246701) is (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene?
The canonical SMILES for (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(Oc4ccccc4)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene?
The InChIKey is ABTKOZMMWBKFHK-KBCLHDOESA-N. The full InChI is InChI=1S/C25H34O/c1-24-14-6-9-22(24)21-11-10-18-17-20(26-19-7-4-3-5-8-19)12-16-25(18,2)23(21)13-15-24/h3-5,7-8,12,16,18,20-23H,6,9-11,13-15,17H2,1-2H3/t18-,20?,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene?
(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene has a molecular weight of 350.55 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10R,13S,14S)-10,13-dimethyl-3-phenoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154246701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).