(16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C30H33NO3 — CID 175161042

About (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 175161042) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 175161042
• Molecular Formula: C30H33NO3
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.25
• IUPAC Name: (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3c4ccccc4CCC3C1C(CCC(=O)N1Cc3ccccc3C1)/C(=C/O)C2=O
• InChI: InChI=1S/C30H33NO3/c1-30-15-14-23-22-9-5-4-6-19(22)10-11-24(23)28(30)25(26(18-32)29(30)34)12-13-27(33)31-16-20-7-2-3-8-21(20)17-31/h2-9,18,23-25,28,32H,10-17H2,1H3/b26-18-
• InChIKey: VZKNXBWKCUNNPX-ITYLOYPMSA-N
• XLogP: 5.71
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 175161042) is (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is CC12CCC3c4ccccc4CCC3C1C(CCC(=O)N1Cc3ccccc3C1)/C(=C/O)C2=O.

What is the InChIKey of (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is VZKNXBWKCUNNPX-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H33NO3/c1-30-15-14-23-22-9-5-4-6-19(22)10-11-24(23)28(30)25(26(18-32)29(30)34)12-13-27(33)31-16-20-7-2-3-8-21(20)17-31/h2-9,18,23-25,28,32H,10-17H2,1H3/b26-18-.

What are the key properties of (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 455.60 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 175161042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).