[(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

C29H38O7 — CID 156597028

About [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 156597028) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

• Compound Name: [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
• PubChem CID: 156597028
• Molecular Formula: C29H38O7
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.26
• IUPAC Name: [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
• SMILES: CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C29H38O7/c1-6-7-26(33)36-29(25(32)17-34-18(2)30)15-12-24-22-9-8-20-16-21(35-19(3)31)10-13-27(20,4)23(22)11-14-28(24,29)5/h8,11,16,22,24H,6-7,9-10,12-15,17H2,1-5H3/t22-,24+,27+,28+,29+/m1/s1
• InChIKey: PQUYYNMYESAJHW-ISVKHVEWSA-N
• XLogP: 5.14
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

The IUPAC name of [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 156597028) is [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

What is the SMILES notation for [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

The canonical SMILES for [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

The InChIKey is PQUYYNMYESAJHW-ISVKHVEWSA-N. The full InChI is InChI=1S/C29H38O7/c1-6-7-26(33)36-29(25(32)17-34-18(2)30)15-12-24-22-9-8-20-16-21(35-19(3)31)10-13-27(20,4)23(22)11-14-28(24,29)5/h8,11,16,22,24H,6-7,9-10,12-15,17H2,1-5H3/t22-,24+,27+,28+,29+/m1/s1.

What are the key properties of [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

[(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 498.62 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 156597028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).