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

C29H36N2O2 — CID 134134620

IUPAC(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3nn(-c4ccccc4)cc3CO)=CC[C@@H]12
InChIInChI=1S/C29H36N2O2/c1-28-14-12-22(33)16-20(28)8-9-23-24-10-11-26(29(24,2)15-13-25(23)28)27-19(18-32)17-31(30-27)21-6-4-3-5-7-21/h3-8,11,17,22-25,32-33H,9-10,12-16,18H2,1-2H3/t22-,23-,24-,25-,28-,29-/m0/s1
InChIKeyBAKCVWWTNDLIAI-LMXVXWCUSA-N
MW444.62 g/mol
LogP5.68
Rot. Bonds3

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

(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134134620) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134134620
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3nn(-c4ccccc4)cc3CO)=CC[C@@H]12
InChIInChI=1S/C29H36N2O2/c1-28-14-12-22(33)16-20(28)8-9-23-24-10-11-26(29(24,2)15-13-25(23)28)27-19(18-32)17-31(30-27)21-6-4-3-5-7-21/h3-8,11,17,22-25,32-33H,9-10,12-16,18H2,1-2H3/t22-,23-,24-,25-,28-,29-/m0/s1
InChIKeyBAKCVWWTNDLIAI-LMXVXWCUSA-N
XLogP5.68
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134134620) is (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3nn(-c4ccccc4)cc3CO)=CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BAKCVWWTNDLIAI-LMXVXWCUSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-28-14-12-22(33)16-20(28)8-9-23-24-10-11-26(29(24,2)15-13-25(23)28)27-19(18-32)17-31(30-27)21-6-4-3-5-7-21/h3-8,11,17,22-25,32-33H,9-10,12-16,18H2,1-2H3/t22-,23-,24-,25-,28-,29-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 444.62 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134134620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).