(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H39ClO4 — CID 88801549

About (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 88801549) has the molecular formula C26H39ClO4 and a molecular weight of 451.05 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 88801549
• Molecular Formula: C26H39ClO4
• Molecular Weight: 451.05 g/mol
• Exact Mass: 450.25
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCCCCO[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C
• InChI: InChI=1S/C26H39ClO4/c1-4-5-6-13-31-26(22(30)16-27)12-10-20-19-8-7-17-14-18(28)9-11-24(17,2)23(19)21(29)15-25(20,26)3/h14,19-21,23,29H,4-13,15-16H2,1-3H3/t19-,20-,21?,23+,24-,25-,26-/m0/s1
• InChIKey: USFBOLZGXPAVLS-TXIYRMRTSA-N
• XLogP: 5.24
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.05
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 88801549) is (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCCCCO[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is USFBOLZGXPAVLS-TXIYRMRTSA-N. The full InChI is InChI=1S/C26H39ClO4/c1-4-5-6-13-31-26(22(30)16-27)12-10-20-19-8-7-17-14-18(28)9-11-24(17,2)23(19)21(29)15-25(20,26)3/h14,19-21,23,29H,4-13,15-16H2,1-3H3/t19-,20-,21?,23+,24-,25-,26-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 451.05 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88801549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).