(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H31NO2 — CID 123165259

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cc3ncco3)=CC[C@@H]12
InChIInChI=1S/C23H31NO2/c1-22-9-7-17(25)13-15(22)3-5-18-19-6-4-16(14-21-24-11-12-26-21)23(19,2)10-8-20(18)22/h3-4,11-12,17-20,25H,5-10,13-14H2,1-2H3/t17?,18-,19-,20-,22-,23+/m0/s1
InChIKeyGUCSXONTMXUHAY-BSANYDEPSA-N
MW353.51 g/mol
LogP5.08
Rot. Bonds2

About (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 123165259) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID123165259
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cc3ncco3)=CC[C@@H]12
InChIInChI=1S/C23H31NO2/c1-22-9-7-17(25)13-15(22)3-5-18-19-6-4-16(14-21-24-11-12-26-21)23(19,2)10-8-20(18)22/h3-4,11-12,17-20,25H,5-10,13-14H2,1-2H3/t17?,18-,19-,20-,22-,23+/m0/s1
InChIKeyGUCSXONTMXUHAY-BSANYDEPSA-N
XLogP5.08
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10248168
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91016483
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
17-(6-fluoro-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405402

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 123165259) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cc3ncco3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GUCSXONTMXUHAY-BSANYDEPSA-N. The full InChI is InChI=1S/C23H31NO2/c1-22-9-7-17(25)13-15(22)3-5-18-19-6-4-16(14-21-24-11-12-26-21)23(19,2)10-8-20(18)22/h3-4,11-12,17-20,25H,5-10,13-14H2,1-2H3/t17?,18-,19-,20-,22-,23+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 353.51 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 123165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).