[(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate

C35H56O7 — CID 58590924

About [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate

[(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate (PubChem CID 58590924) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate.

Molecular Properties

• Compound Name: [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate
• PubChem CID: 58590924
• Molecular Formula: C35H56O7
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.40
• IUPAC Name: [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate
• SMILES: CC(=O)OC1CC2C3(C)CC[C@@H](OC(=O)COC=O)C(C)(C)C3CCC2(C)C2(C)CCC(C(C)(O)CCC=C(C)C)C12
• InChI: InChI=1S/C35H56O7/c1-22(2)11-10-15-35(9,39)24-12-17-34(8)30(24)25(41-23(3)37)19-27-32(6)16-14-28(42-29(38)20-40-21-36)31(4,5)26(32)13-18-33(27,34)7/h11,21,24-28,30,39H,10,12-20H2,1-9H3/t24?,25?,26?,27?,28-,30?,32?,33?,34?,35?/m1/s1
• InChIKey: JGRLUWNTZRERQI-SHKKYPSMSA-N
• XLogP: 6.80
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate?

The IUPAC name of [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate (CID 58590924) is [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate.

What is the SMILES notation for [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate?

The canonical SMILES for [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate is CC(=O)OC1CC2C3(C)CC[C@@H](OC(=O)COC=O)C(C)(C)C3CCC2(C)C2(C)CCC(C(C)(O)CCC=C(C)C)C12.

What is the InChIKey of [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate?

The InChIKey is JGRLUWNTZRERQI-SHKKYPSMSA-N. The full InChI is InChI=1S/C35H56O7/c1-22(2)11-10-15-35(9,39)24-12-17-34(8)30(24)25(41-23(3)37)19-27-32(6)16-14-28(42-29(38)20-40-21-36)31(4,5)26(32)13-18-33(27,34)7/h11,21,24-28,30,39H,10,12-20H2,1-9H3/t24?,25?,26?,27?,28-,30?,32?,33?,34?,35?/m1/s1.

What are the key properties of [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate?

[(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate has a molecular weight of 588.83 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate is sourced from PubChem (CID 58590924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).