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

C29H37NO — CID 153176124

IUPAC(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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=CCC1C2CC[C@]2(C)C(C3C=Nc4ccccc4CC3)=CCC12
InChIInChI=1S/C29H37NO/c1-28-15-13-22(31)17-21(28)9-10-23-25-12-11-24(29(25,2)16-14-26(23)28)20-8-7-19-5-3-4-6-27(19)30-18-20/h3-6,9,11,18,20,22-23,25-26,31H,7-8,10,12-17H2,1-2H3/t20?,22-,23?,25?,26?,28-,29+/m0/s1
InChIKeyWFFDEIKYPFFADW-GBJXBWRYSA-N
MW415.62 g/mol
LogP6.81
Rot. Bonds1

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

(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 153176124) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID153176124
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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=CCC1C2CC[C@]2(C)C(C3C=Nc4ccccc4CC3)=CCC12
InChIInChI=1S/C29H37NO/c1-28-15-13-22(31)17-21(28)9-10-23-25-12-11-24(29(25,2)16-14-26(23)28)20-8-7-19-5-3-4-6-27(19)30-18-20/h3-6,9,11,18,20,22-23,25-26,31H,7-8,10,12-17H2,1-2H3/t20?,22-,23?,25?,26?,28-,29+/m0/s1
InChIKeyWFFDEIKYPFFADW-GBJXBWRYSA-N
XLogP6.81
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 153176124) is (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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=CCC1C2CC[C@]2(C)C(C3C=Nc4ccccc4CC3)=CCC12.
What is the InChIKey of (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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 WFFDEIKYPFFADW-GBJXBWRYSA-N. The full InChI is InChI=1S/C29H37NO/c1-28-15-13-22(31)17-21(28)9-10-23-25-12-11-24(29(25,2)16-14-26(23)28)20-8-7-19-5-3-4-6-27(19)30-18-20/h3-6,9,11,18,20,22-23,25-26,31H,7-8,10,12-17H2,1-2H3/t20?,22-,23?,25?,26?,28-,29+/m0/s1.
What are the key properties of (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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 415.62 g/mol, XLogP of 6.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-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 153176124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).