(8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C37H58O6 — CID 90965150

About (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 90965150) has the molecular formula C37H58O6 and a molecular weight of 598.87 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 90965150
• Molecular Formula: C37H58O6
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.42
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CC[C@@H]3[C@H](C(O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@]21C
• InChI: InChI=1S/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(40)30-23-27(39)22-26-18-19-28-29-20-21-37(43,33(42)25-38)35(29,2)24-32(41)34(28)36(26,30)3/h22-23,28-29,32,34,38,41,43H,4-21,24-25H2,1-3H3/t28-,29-,32?,34+,35-,36+,37-/m0/s1
• InChIKey: NVQHZSOWKFFBAM-OMEQNVGRSA-N
• XLogP: 6.98
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 90965150) is (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CC[C@@H]3[C@H](C(O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@]21C.

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

The InChIKey is NVQHZSOWKFFBAM-OMEQNVGRSA-N. The full InChI is InChI=1S/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(40)30-23-27(39)22-26-18-19-28-29-20-21-37(43,33(42)25-38)35(29,2)24-32(41)34(28)36(26,30)3/h22-23,28-29,32,34,38,41,43H,4-21,24-25H2,1-3H3/t28-,29-,32?,34+,35-,36+,37-/m0/s1.

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

(8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 598.87 g/mol, XLogP of 6.98, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90965150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).