bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate

C72H122O4 — CID 175000022

About bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate

bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate (PubChem CID 175000022) has the molecular formula C72H122O4 and a molecular weight of 1051.76 g/mol. Its IUPAC name is bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate.

Molecular Properties

• Compound Name: bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate
• PubChem CID: 175000022
• Molecular Formula: C72H122O4
• Molecular Weight: 1051.76 g/mol
• Exact Mass: 1050.93
• IUPAC Name: bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate
• SMILES: CCCCCCC1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C[C@H]1OC(=O)CCCCC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1CCCCCC
• InChI: InChI=1S/C72H122O4/c1-13-15-17-19-29-53-47-71(11)55(33-35-57-61-39-37-59(51(7)27-23-25-49(3)4)69(61,9)43-41-63(57)71)45-65(53)75-67(73)31-21-22-32-68(74)76-66-46-56-34-36-58-62-40-38-60(52(8)28-24-26-50(5)6)70(62,10)44-42-64(58)72(56,12)48-54(66)30-20-18-16-14-2/h33-34,49-54,57-66H,13-32,35-48H2,1-12H3/t51-,52-,53?,54?,57+,58+,59-,60-,61+,62+,63+,64+,65-,66-,69-,70-,71+,72+/m1/s1
• InChIKey: YKLNPMGCJVLZOO-YYCXXVPFSA-N
• XLogP: 20.85
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.76
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate?

The IUPAC name of bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate (CID 175000022) is bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate.

What is the SMILES notation for bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate?

The canonical SMILES for bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate is CCCCCCC1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C[C@H]1OC(=O)CCCCC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1CCCCCC.

What is the InChIKey of bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate?

The InChIKey is YKLNPMGCJVLZOO-YYCXXVPFSA-N. The full InChI is InChI=1S/C72H122O4/c1-13-15-17-19-29-53-47-71(11)55(33-35-57-61-39-37-59(51(7)27-23-25-49(3)4)69(61,9)43-41-63(57)71)45-65(53)75-67(73)31-21-22-32-68(74)76-66-46-56-34-36-58-62-40-38-60(52(8)28-24-26-50(5)6)70(62,10)44-42-64(58)72(56,12)48-54(66)30-20-18-16-14-2/h33-34,49-54,57-66H,13-32,35-48H2,1-12H3/t51-,52-,53?,54?,57+,58+,59-,60-,61+,62+,63+,64+,65-,66-,69-,70-,71+,72+/m1/s1.

What are the key properties of bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate?

bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate has a molecular weight of 1051.76 g/mol, XLogP of 20.85, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3R,8S,9S,10R,13R,14S,17R)-2-hexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanedioate is sourced from PubChem (CID 175000022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).