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] icosa-9,11-diynedioate

C74H118O4 — CID 100997706

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] icosa-9,11-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] icosa-9,11-diynedioate (PubChem CID 100997706) has the molecular formula C74H118O4 and a molecular weight of 1071.75 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] icosa-9,11-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] icosa-9,11-diynedioate
• PubChem CID: 100997706
• Molecular Formula: C74H118O4
• Molecular Weight: 1071.75 g/mol
• Exact Mass: 1070.90
• 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] icosa-9,11-diynedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCCCCCCC#CC#CCCCCCCCC(=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/C74H118O4/c1-53(2)29-27-31-55(5)63-39-41-65-61-37-35-57-51-59(43-47-71(57,7)67(61)45-49-73(63,65)9)77-69(75)33-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-34-70(76)78-60-44-48-72(8)58(52-60)36-38-62-66-42-40-64(56(6)32-28-30-54(3)4)74(66,10)50-46-68(62)72/h35-36,53-56,59-68H,15-34,37-52H2,1-10H3/t55-,56-,59?,60?,61+,62+,63-,64-,65+,66+,67+,68+,71+,72+,73-,74-/m1/s1
• InChIKey: FYBNFXRLKLSDCL-KBQFSLGVSA-N
• XLogP: 20.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.75
LogP ≤ 5	20.36
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'}, {'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] icosa-9,11-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] icosa-9,11-diynedioate (CID 100997706) 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] icosa-9,11-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] icosa-9,11-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] icosa-9,11-diynedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCCCCCCC#CC#CCCCCCCCC(=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] icosa-9,11-diynedioate?

The InChIKey is FYBNFXRLKLSDCL-KBQFSLGVSA-N. The full InChI is InChI=1S/C74H118O4/c1-53(2)29-27-31-55(5)63-39-41-65-61-37-35-57-51-59(43-47-71(57,7)67(61)45-49-73(63,65)9)77-69(75)33-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-34-70(76)78-60-44-48-72(8)58(52-60)36-38-62-66-42-40-64(56(6)32-28-30-54(3)4)74(66,10)50-46-68(62)72/h35-36,53-56,59-68H,15-34,37-52H2,1-10H3/t55-,56-,59?,60?,61+,62+,63-,64-,65+,66+,67+,68+,71+,72+,73-,74-/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] icosa-9,11-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] icosa-9,11-diynedioate has a molecular weight of 1071.75 g/mol, XLogP of 20.36, 26 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] icosa-9,11-diynedioate is sourced from PubChem (CID 100997706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).