[(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C35H53NO6 — CID 22845948

About [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22845948) has the molecular formula C35H53NO6 and a molecular weight of 583.81 g/mol. Its IUPAC name is [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 22845948
• Molecular Formula: C35H53NO6
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.39
• IUPAC Name: [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CON(C)C(=O)CCCCCCCCCC[C@H]1C[C@]2(C)C(OC(C)=O)CC[C@H]2[C@@H]2CCc3cc(OC(C)=O)ccc3[C@@H]12
• InChI: InChI=1S/C35H53NO6/c1-24(37)41-28-17-19-29-26(22-28)16-18-30-31-20-21-32(42-25(2)38)35(31,3)23-27(34(29)30)14-12-10-8-6-7-9-11-13-15-33(39)36(4)40-5/h17,19,22,27,30-32,34H,6-16,18,20-21,23H2,1-5H3/t27-,30-,31-,32?,34+,35-/m0/s1
• InChIKey: NQPGONSHNDRBBV-BNUKKVCPSA-N
• XLogP: 7.55
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22845948) is [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CON(C)C(=O)CCCCCCCCCC[C@H]1C[C@]2(C)C(OC(C)=O)CC[C@H]2[C@@H]2CCc3cc(OC(C)=O)ccc3[C@@H]12.

What is the InChIKey of [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is NQPGONSHNDRBBV-BNUKKVCPSA-N. The full InChI is InChI=1S/C35H53NO6/c1-24(37)41-28-17-19-29-26(22-28)16-18-30-31-20-21-32(42-25(2)38)35(31,3)23-27(34(29)30)14-12-10-8-6-7-9-11-13-15-33(39)36(4)40-5/h17,19,22,27,30-32,34H,6-16,18,20-21,23H2,1-5H3/t27-,30-,31-,32?,34+,35-/m0/s1.

What are the key properties of [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 583.81 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22845948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).