ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate

C36H58O4 — CID 142068300

About ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate

ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate (PubChem CID 142068300) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate.

Molecular Properties

• Compound Name: ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate
• PubChem CID: 142068300
• Molecular Formula: C36H58O4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.43
• IUPAC Name: ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate
• SMILES: CCCCCCC(CCCCCCCC[C@H]1C[C@]2(C)C(O)CCC2C2CCc3cc(O)ccc3C21)C(=O)OCC
• InChI: InChI=1S/C36H58O4/c1-4-6-7-12-15-26(35(39)40-5-2)16-13-10-8-9-11-14-17-28-25-36(3)32(22-23-33(36)38)31-20-18-27-24-29(37)19-21-30(27)34(28)31/h19,21,24,26,28,31-34,37-38H,4-18,20,22-23,25H2,1-3H3/t26?,28-,31?,32?,33?,34?,36-/m0/s1
• InChIKey: XAKICVCXLKHEBC-XXZLYWANSA-N
• XLogP: 9.11
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate?

The IUPAC name of ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate (CID 142068300) is ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate.

What is the SMILES notation for ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate?

The canonical SMILES for ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate is CCCCCCC(CCCCCCCC[C@H]1C[C@]2(C)C(O)CCC2C2CCc3cc(O)ccc3C21)C(=O)OCC.

What is the InChIKey of ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate?

The InChIKey is XAKICVCXLKHEBC-XXZLYWANSA-N. The full InChI is InChI=1S/C36H58O4/c1-4-6-7-12-15-26(35(39)40-5-2)16-13-10-8-9-11-14-17-28-25-36(3)32(22-23-33(36)38)31-20-18-27-24-29(37)19-21-30(27)34(28)31/h19,21,24,26,28,31-34,37-38H,4-18,20,22-23,25H2,1-3H3/t26?,28-,31?,32?,33?,34?,36-/m0/s1.

What are the key properties of ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate?

ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate has a molecular weight of 554.86 g/mol, XLogP of 9.11, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate is sourced from PubChem (CID 142068300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).