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

C30H39NO — CID 171538650

IUPAC(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-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(CC3C=Nc4ccccc4CC3)=CCC12
InChIInChI=1S/C30H39NO/c1-29-15-13-24(32)18-23(29)9-11-25-26-12-10-22(30(26,2)16-14-27(25)29)17-20-7-8-21-5-3-4-6-28(21)31-19-20/h3-6,9-10,19-20,24-27,32H,7-8,11-18H2,1-2H3/t20?,24-,25?,26?,27?,29-,30+/m0/s1
InChIKeyFRLOQICZXRYUBO-XRSZLPBYSA-N
MW429.65 g/mol
LogP7.20
Rot. Bonds2

About (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-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-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 171538650) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-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-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID171538650
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC Name(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-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(CC3C=Nc4ccccc4CC3)=CCC12
InChIInChI=1S/C30H39NO/c1-29-15-13-24(32)18-23(29)9-11-25-26-12-10-22(30(26,2)16-14-27(25)29)17-20-7-8-21-5-3-4-6-28(21)31-19-20/h3-6,9-10,19-20,24-27,32H,7-8,11-18H2,1-2H3/t20?,24-,25?,26?,27?,29-,30+/m0/s1
InChIKeyFRLOQICZXRYUBO-XRSZLPBYSA-N
XLogP7.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.20
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-ylmethyl)-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-ylmethyl)-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-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 171538650) is (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-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-ylmethyl)-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-ylmethyl)-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(CC3C=Nc4ccccc4CC3)=CCC12.
What is the InChIKey of (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is FRLOQICZXRYUBO-XRSZLPBYSA-N. The full InChI is InChI=1S/C30H39NO/c1-29-15-13-24(32)18-23(29)9-11-25-26-12-10-22(30(26,2)16-14-27(25)29)17-20-7-8-21-5-3-4-6-28(21)31-19-20/h3-6,9-10,19-20,24-27,32H,7-8,11-18H2,1-2H3/t20?,24-,25?,26?,27?,29-,30+/m0/s1.
What are the key properties of (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-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-ylmethyl)-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 429.65 g/mol, XLogP of 7.20, 2 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-ylmethyl)-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 171538650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).