[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H44O3 — CID 10950014

About [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10950014) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 10950014
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC=O)[C@@]1(C)CC3
• InChI: InChI=1S/C28H44O3/c1-18(13-17-29)20-10-15-28(7)22-8-9-23-25(3,4)24(31-19(2)30)12-14-26(23,5)21(22)11-16-27(20,28)6/h17-18,20,23-24H,8-16H2,1-7H3/t18-,20-,23?,24?,26-,27-,28+/m1/s1
• InChIKey: KAFKZHWQWYZMBW-KFWIYGSRSA-N
• XLogP: 6.89
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10950014) is [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC=O)[C@@]1(C)CC3.

What is the InChIKey of [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is KAFKZHWQWYZMBW-KFWIYGSRSA-N. The full InChI is InChI=1S/C28H44O3/c1-18(13-17-29)20-10-15-28(7)22-8-9-23-25(3,4)24(31-19(2)30)12-14-26(23,5)21(22)11-16-27(20,28)6/h17-18,20,23-24H,8-16H2,1-7H3/t18-,20-,23?,24?,26-,27-,28+/m1/s1.

What are the key properties of [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 428.66 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10950014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).