(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

C23H31NO3 — CID 67225242

IUPAC(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cnco4)=C(O)C[C@H]3[C@H]12
InChIInChI=1S/C23H31NO3/c1-13-8-14-9-15(25)4-6-22(14,2)16-5-7-23(3)17(20(13)16)10-18(26)21(23)19-11-24-12-27-19/h8,11-13,15-17,20,25-26H,4-7,9-10H2,1-3H3/t13?,15?,16-,17+,20-,22+,23+/m1/s1
InChIKeyURTOUYAUYWAGQQ-IISUYLETSA-N
MW369.51 g/mol
LogP5.12
Rot. Bonds1

About (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 67225242) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID67225242
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cnco4)=C(O)C[C@H]3[C@H]12
InChIInChI=1S/C23H31NO3/c1-13-8-14-9-15(25)4-6-22(14,2)16-5-7-23(3)17(20(13)16)10-18(26)21(23)19-11-24-12-27-19/h8,11-13,15-17,20,25-26H,4-7,9-10H2,1-3H3/t13?,15?,16-,17+,20-,22+,23+/m1/s1
InChIKeyURTOUYAUYWAGQQ-IISUYLETSA-N
XLogP5.12
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225049
(8R,9R,10R,13S,14S)-17-(furan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226057
(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67226065
(3S,7S,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226389
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
(3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224877
(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67225877
(3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67225412
(3R,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226054
(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 67225000
(3S,7R,8R,9S,10R,13S,14S)-16-methoxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 53234116

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 67225242) is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is CC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cnco4)=C(O)C[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is URTOUYAUYWAGQQ-IISUYLETSA-N. The full InChI is InChI=1S/C23H31NO3/c1-13-8-14-9-15(25)4-6-22(14,2)16-5-7-23(3)17(20(13)16)10-18(26)21(23)19-11-24-12-27-19/h8,11-13,15-17,20,25-26H,4-7,9-10H2,1-3H3/t13?,15?,16-,17+,20-,22+,23+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 369.51 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 67225242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).