[2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate

C35H56O8 — CID 146001393

About [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate

[2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate (PubChem CID 146001393) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate.

Molecular Properties

• Compound Name: [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
• PubChem CID: 146001393
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
• SMILES: CC(=O)OCC(C)CCCC(C)[C@H]1C(OC(C)=O)C[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@H]4CC(OC(C)=O)CCC4(C)[C@H]3CCC12C
• InChI: InChI=1S/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3/t20?,21?,26-,27?,28+,29+,30-,31?,32-,33+,34?,35?/m1/s1
• InChIKey: FQSTXEWGPYKNPY-CBXYKBCHSA-N
• XLogP: 6.67
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate?

The IUPAC name of [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate (CID 146001393) is [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate.

What is the SMILES notation for [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate?

The canonical SMILES for [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate is CC(=O)OCC(C)CCCC(C)[C@H]1C(OC(C)=O)C[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@H]4CC(OC(C)=O)CCC4(C)[C@H]3CCC12C.

What is the InChIKey of [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate?

The InChIKey is FQSTXEWGPYKNPY-CBXYKBCHSA-N. The full InChI is InChI=1S/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3/t20?,21?,26-,27?,28+,29+,30-,31?,32-,33+,34?,35?/m1/s1.

What are the key properties of [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate?

[2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate has a molecular weight of 604.83 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate is sourced from PubChem (CID 146001393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).