(E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one

C35H40O2 — CID 163201829

About (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one

(E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (PubChem CID 163201829) has the molecular formula C35H40O2 and a molecular weight of 492.70 g/mol. Its IUPAC name is (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
• PubChem CID: 163201829
• Molecular Formula: C35H40O2
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.30
• IUPAC Name: (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
• SMILES: C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2
• InChI: InChI=1S/C35H40O2/c1-34-17-15-26(36)21-25(34)9-11-29-30-12-13-32(35(30,2)18-16-31(29)34)33(37)14-8-22-7-10-28-24(19-22)20-23-5-3-4-6-27(23)28/h3-10,14,19,26,29-32,36H,11-13,15-18,20-21H2,1-2H3/b14-8+/t26-,29?,30?,31?,32?,34-,35-/m0/s1
• InChIKey: SZCYBJDNTFRHBG-VBKRIBDGSA-N
• XLogP: 7.78
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (CID 163201829) is (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2.

What is the InChIKey of (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?

The InChIKey is SZCYBJDNTFRHBG-VBKRIBDGSA-N. The full InChI is InChI=1S/C35H40O2/c1-34-17-15-26(36)21-25(34)9-11-29-30-12-13-32(35(30,2)18-16-31(29)34)33(37)14-8-22-7-10-28-24(19-22)20-23-5-3-4-6-27(23)28/h3-10,14,19,26,29-32,36H,11-13,15-18,20-21H2,1-2H3/b14-8+/t26-,29?,30?,31?,32?,34-,35-/m0/s1.

What are the key properties of (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?

(E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one has a molecular weight of 492.70 g/mol, XLogP of 7.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is sourced from PubChem (CID 163201829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).