17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol

C32H45NO2 — CID 123179492

IUPAC17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCC(C)OC1CCC2(C)C(=CCC3C2CC(O)C2(C)C(C4CCC=Nc5ccccc54)CCC32)C1
InChIInChI=1S/C32H45NO2/c1-20(2)35-22-15-16-31(3)21(18-22)11-12-25-27-14-13-26(32(27,4)30(34)19-28(25)31)23-9-7-17-33-29-10-6-5-8-24(23)29/h5-6,8,10-11,17,20,22-23,25-28,30,34H,7,9,12-16,18-19H2,1-4H3
InChIKeySGKPZDXFSZXIIF-UHFFFAOYSA-N
MW475.72 g/mol
LogP7.61
Rot. Bonds3

About 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol

17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 123179492) has the molecular formula C32H45NO2 and a molecular weight of 475.72 g/mol. Its IUPAC name is 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

Compound Name17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
PubChem CID123179492
Molecular FormulaC32H45NO2
Molecular Weight475.72 g/mol
Exact Mass475.35
IUPAC Name17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCC(C)OC1CCC2(C)C(=CCC3C2CC(O)C2(C)C(C4CCC=Nc5ccccc54)CCC32)C1
InChIInChI=1S/C32H45NO2/c1-20(2)35-22-15-16-31(3)21(18-22)11-12-25-27-14-13-26(32(27,4)30(34)19-28(25)31)23-9-7-17-33-29-10-6-5-8-24(23)29/h5-6,8,10-11,17,20,22-23,25-28,30,34H,7,9,12-16,18-19H2,1-4H3
InChIKeySGKPZDXFSZXIIF-UHFFFAOYSA-N
XLogP7.61
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The IUPAC name of 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 123179492) is 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol.
What is the SMILES notation for 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The canonical SMILES for 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol is CC(C)OC1CCC2(C)C(=CCC3C2CC(O)C2(C)C(C4CCC=Nc5ccccc54)CCC32)C1.
What is the InChIKey of 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The InChIKey is SGKPZDXFSZXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO2/c1-20(2)35-22-15-16-31(3)21(18-22)11-12-25-27-14-13-26(32(27,4)30(34)19-28(25)31)23-9-7-17-33-29-10-6-5-8-24(23)29/h5-6,8,10-11,17,20,22-23,25-28,30,34H,7,9,12-16,18-19H2,1-4H3.
What are the key properties of 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 475.72 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 123179492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).