(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol

C30H33N3O — CID 168831710

IUPAC(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESCc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIInChI=1S/C30H33N3O/c1-20-28(18-31-19-32-20)33-23-9-11-25-22(14-23)8-10-26-27-15-24(34)17-29(27,2)12-13-30(25,26)16-21-6-4-3-5-7-21/h3-7,9,11,14,18-19,24,33-34H,8,10,12-13,15-17H2,1-2H3/t24-,29-,30+/m0/s1
InChIKeyVKUBXLNVYQUCFV-QZFRTWIZSA-N
MW451.61 g/mol
LogP6.21
Rot. Bonds4

About (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol

(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol (PubChem CID 168831710) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
PubChem CID168831710
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESCc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIInChI=1S/C30H33N3O/c1-20-28(18-31-19-32-20)33-23-9-11-25-22(14-23)8-10-26-27-15-24(34)17-29(27,2)12-13-30(25,26)16-21-6-4-3-5-7-21/h3-7,9,11,14,18-19,24,33-34H,8,10,12-13,15-17H2,1-2H3/t24-,29-,30+/m0/s1
InChIKeyVKUBXLNVYQUCFV-QZFRTWIZSA-N
XLogP6.21
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol (CID 168831710) is (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol is Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1.
What is the InChIKey of (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is VKUBXLNVYQUCFV-QZFRTWIZSA-N. The full InChI is InChI=1S/C30H33N3O/c1-20-28(18-31-19-32-20)33-23-9-11-25-22(14-23)8-10-26-27-15-24(34)17-29(27,2)12-13-30(25,26)16-21-6-4-3-5-7-21/h3-7,9,11,14,18-19,24,33-34H,8,10,12-13,15-17H2,1-2H3/t24-,29-,30+/m0/s1.
What are the key properties of (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 451.61 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 168831710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).