3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate

C48H82O6 — CID 102295030

About 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate

3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate (PubChem CID 102295030) has the molecular formula C48H82O6 and a molecular weight of 755.18 g/mol. Its IUPAC name is 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate
• PubChem CID: 102295030
• Molecular Formula: C48H82O6
• Molecular Weight: 755.18 g/mol
• Exact Mass: 754.61
• IUPAC Name: 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CC(=O)OCC(=O)OC1CC[C@@]2(C)C(C=C[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C48H82O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-52-44(49)34-45(50)53-35-46(51)54-39-28-30-47(5)38(33-39)24-25-40-42-27-26-41(37(4)23-21-22-36(2)3)48(42,6)31-29-43(40)47/h24-25,36-43H,7-23,26-35H2,1-6H3/t37-,38?,39?,40+,41-,42+,43+,47+,48-/m1/s1
• InChIKey: UJQHVAMIMGOVJK-MPEVFBKCSA-N
• XLogP: 12.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.18
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate?

The IUPAC name of 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate (CID 102295030) is 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate.

What is the SMILES notation for 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate?

The canonical SMILES for 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate is CCCCCCCCCCCCCCCCOC(=O)CC(=O)OCC(=O)OC1CC[C@@]2(C)C(C=C[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate?

The InChIKey is UJQHVAMIMGOVJK-MPEVFBKCSA-N. The full InChI is InChI=1S/C48H82O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-52-44(49)34-45(50)53-35-46(51)54-39-28-30-47(5)38(33-39)24-25-40-42-27-26-41(37(4)23-21-22-36(2)3)48(42,6)31-29-43(40)47/h24-25,36-43H,7-23,26-35H2,1-6H3/t37-,38?,39?,40+,41-,42+,43+,47+,48-/m1/s1.

What are the key properties of 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate?

3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate has a molecular weight of 755.18 g/mol, XLogP of 12.75, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate is sourced from PubChem (CID 102295030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).