[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C33H56O6 — CID 176729634

About [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 176729634) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 176729634
• Molecular Formula: C33H56O6
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.41
• IUPAC Name: [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COCOC)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C33H56O6/c1-8-24(21(2)3)10-9-22(4)27-11-12-28-26-17-30(35)33(36)18-25(39-23(5)34)13-16-32(33,19-38-20-37-7)29(26)14-15-31(27,28)6/h21-22,24-29,36H,8-20H2,1-7H3/t22-,24-,25+,26+,27-,28+,29+,31-,32+,33+/m1/s1
• InChIKey: LBGBZFVCXPJVAK-ZLFSGOQYSA-N
• XLogP: 6.57
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 176729634) is [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COCOC)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is LBGBZFVCXPJVAK-ZLFSGOQYSA-N. The full InChI is InChI=1S/C33H56O6/c1-8-24(21(2)3)10-9-22(4)27-11-12-28-26-17-30(35)33(36)18-25(39-23(5)34)13-16-32(33,19-38-20-37-7)29(26)14-15-31(27,28)6/h21-22,24-29,36H,8-20H2,1-7H3/t22-,24-,25+,26+,27-,28+,29+,31-,32+,33+/m1/s1.

What are the key properties of [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 548.81 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 176729634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).