1-[(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]-2-imidazol-1-ylethanone

C24H32N2O2 — CID 132531900

IUPAC1-[(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]-2-imidazol-1-ylethanone
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12
InChIInChI=1S/C24H32N2O2/c1-23-9-7-17(27)13-16(23)3-4-18-19-5-6-21(24(19,2)10-8-20(18)23)22(28)14-26-12-11-25-15-26/h3,6,11-12,15,17-20,27H,4-5,7-10,13-14H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKeyHRYPMPRRKAAWEQ-IGJOJHROSA-N
MW380.53 g/mol
LogP4.31
Rot. Bonds3

About 1-[(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]-2-imidazol-1-ylethanone

1-[(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]-2-imidazol-1-ylethanone (PubChem CID 132531900) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[(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]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(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]-2-imidazol-1-ylethanone
PubChem CID132531900
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name1-[(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]-2-imidazol-1-ylethanone
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12
InChIInChI=1S/C24H32N2O2/c1-23-9-7-17(27)13-16(23)3-4-18-19-5-6-21(24(19,2)10-8-20(18)23)22(28)14-26-12-11-25-15-26/h3,6,11-12,15,17-20,27H,4-5,7-10,13-14H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKeyHRYPMPRRKAAWEQ-IGJOJHROSA-N
XLogP4.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(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]-2-imidazol-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(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]-2-imidazol-1-ylethanone (CID 132531900) is 1-[(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]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(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]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(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]-2-imidazol-1-ylethanone is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12.
What is the InChIKey of 1-[(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]-2-imidazol-1-ylethanone?
The InChIKey is HRYPMPRRKAAWEQ-IGJOJHROSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-23-9-7-17(27)13-16(23)3-4-18-19-5-6-21(24(19,2)10-8-20(18)23)22(28)14-26-12-11-25-15-26/h3,6,11-12,15,17-20,27H,4-5,7-10,13-14H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1.
What are the key properties of 1-[(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]-2-imidazol-1-ylethanone?
1-[(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]-2-imidazol-1-ylethanone has a molecular weight of 380.53 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-2-imidazol-1-ylethanone is sourced from PubChem (CID 132531900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).