[(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate

C32H50O5 — CID 139318202

About [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate

[(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate (PubChem CID 139318202) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate
• PubChem CID: 139318202
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate
• SMILES: CC(=O)O[C@@H](C=C(C)C)C[C@@H](C)C1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C
• InChI: InChI=1S/C32H50O5/c1-19(2)15-22(37-21(4)34)16-20(3)23-11-12-31(8)28-26(35)17-25-24(9-10-27(36)29(25,5)6)32(28,18-33)14-13-30(23,31)7/h15,17-18,20,22-24,26-28,35-36H,9-14,16H2,1-8H3/t20-,22+,23?,24-,26+,27+,28+,30-,31+,32-/m1/s1
• InChIKey: MSHVFIRVNSRRKB-WPJIZGPISA-N
• XLogP: 6.03
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate?

The IUPAC name of [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate (CID 139318202) is [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate.

What is the SMILES notation for [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate?

The canonical SMILES for [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate is CC(=O)O[C@@H](C=C(C)C)C[C@@H](C)C1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C.

What is the InChIKey of [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate?

The InChIKey is MSHVFIRVNSRRKB-WPJIZGPISA-N. The full InChI is InChI=1S/C32H50O5/c1-19(2)15-22(37-21(4)34)16-20(3)23-11-12-31(8)28-26(35)17-25-24(9-10-27(36)29(25,5)6)32(28,18-33)14-13-30(23,31)7/h15,17-18,20,22-24,26-28,35-36H,9-14,16H2,1-8H3/t20-,22+,23?,24-,26+,27+,28+,30-,31+,32-/m1/s1.

What are the key properties of [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate?

[(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate has a molecular weight of 514.75 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate is sourced from PubChem (CID 139318202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).