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

C30H36N2O3 — CID 134134371

IUPAC3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-n2cc(C=O)c(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)n2)cc1
InChIInChI=1S/C30H36N2O3/c1-29-14-12-22(34)16-20(29)4-9-24-25-10-11-27(30(25,2)15-13-26(24)29)28-19(18-33)17-32(31-28)21-5-7-23(35-3)8-6-21/h4-8,11,17-18,22,24-26,34H,9-10,12-16H2,1-3H3/t22-,24-,25-,26-,29-,30-/m0/s1
InChIKeyWXAVKJAZIIYXBN-PWFZLMSFSA-N
MW472.63 g/mol
LogP6.01
Rot. Bonds4

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

3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 134134371) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID134134371
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-n2cc(C=O)c(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)n2)cc1
InChIInChI=1S/C30H36N2O3/c1-29-14-12-22(34)16-20(29)4-9-24-25-10-11-27(30(25,2)15-13-26(24)29)28-19(18-33)17-32(31-28)21-5-7-23(35-3)8-6-21/h4-8,11,17-18,22,24-26,34H,9-10,12-16H2,1-3H3/t22-,24-,25-,26-,29-,30-/m0/s1
InChIKeyWXAVKJAZIIYXBN-PWFZLMSFSA-N
XLogP6.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde (CID 134134371) is 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde is COc1ccc(-n2cc(C=O)c(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)n2)cc1.
What is the InChIKey of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is WXAVKJAZIIYXBN-PWFZLMSFSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-29-14-12-22(34)16-20(29)4-9-24-25-10-11-27(30(25,2)15-13-26(24)29)28-19(18-33)17-32(31-28)21-5-7-23(35-3)8-6-21/h4-8,11,17-18,22,24-26,34H,9-10,12-16H2,1-3H3/t22-,24-,25-,26-,29-,30-/m0/s1.
What are the key properties of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 472.63 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 134134371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).