bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate

C64H98O4 — CID 100997703

About bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate

bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate (PubChem CID 100997703) has the molecular formula C64H98O4 and a molecular weight of 931.48 g/mol. Its IUPAC name is bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate.

Molecular Properties

• Compound Name: bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate
• PubChem CID: 100997703
• Molecular Formula: C64H98O4
• Molecular Weight: 931.48 g/mol
• Exact Mass: 930.75
• IUPAC Name: bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCC#CC#CCCC(=O)OC5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C64H98O4/c1-43(2)19-17-21-45(5)53-29-31-55-51-27-25-47-41-49(33-37-61(47,7)57(51)35-39-63(53,55)9)67-59(65)23-15-13-11-12-14-16-24-60(66)68-50-34-38-62(8)48(42-50)26-28-52-56-32-30-54(46(6)22-18-20-44(3)4)64(56,10)40-36-58(52)62/h25-26,43-46,49-58H,15-24,27-42H2,1-10H3/t45-,46-,49?,50?,51+,52+,53-,54-,55+,56+,57+,58+,61+,62+,63-,64-/m1/s1
• InChIKey: IWSJRNBWSDPFCZ-KQNJDDCDSA-N
• XLogP: 16.46
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.48
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate?

The IUPAC name of bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate (CID 100997703) is bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate.

What is the SMILES notation for bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate?

The canonical SMILES for bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCC#CC#CCCC(=O)OC5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate?

The InChIKey is IWSJRNBWSDPFCZ-KQNJDDCDSA-N. The full InChI is InChI=1S/C64H98O4/c1-43(2)19-17-21-45(5)53-29-31-55-51-27-25-47-41-49(33-37-61(47,7)57(51)35-39-63(53,55)9)67-59(65)23-15-13-11-12-14-16-24-60(66)68-50-34-38-62(8)48(42-50)26-28-52-56-32-30-54(46(6)22-18-20-44(3)4)64(56,10)40-36-58(52)62/h25-26,43-46,49-58H,15-24,27-42H2,1-10H3/t45-,46-,49?,50?,51+,52+,53-,54-,55+,56+,57+,58+,61+,62+,63-,64-/m1/s1.

What are the key properties of bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate?

bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate has a molecular weight of 931.48 g/mol, XLogP of 16.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(8S,9S,10R,13R,14S,17R)-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] deca-4,6-diynedioate is sourced from PubChem (CID 100997703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).