1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate

C102H154O12 — CID 102017394

About 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate

1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate (PubChem CID 102017394) has the molecular formula C102H154O12 and a molecular weight of 1572.34 g/mol. Its IUPAC name is 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate.

Molecular Properties

• Compound Name: 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate
• PubChem CID: 102017394
• Molecular Formula: C102H154O12
• Molecular Weight: 1572.34 g/mol
• Exact Mass: 1571.14
• IUPAC Name: 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate
• SMILES: COc1cc(OC(=O)CCCCCCCCCC(=O)OC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc(OC)c1/C=C/c1ccc(/C=C/c2c(OC)cc(OC(=O)CCCCCCCCCC(=O)OC3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2OC)cc1
• InChI: InChI=1S/C102H154O12/c1-69(2)31-29-33-71(5)85-51-53-87-81-49-45-75-63-77(55-59-99(75,7)89(81)57-61-101(85,87)9)111-95(103)35-25-21-17-15-19-23-27-37-97(105)113-79-65-91(107-11)83(92(66-79)108-12)47-43-73-39-41-74(42-40-73)44-48-84-93(109-13)67-80(68-94(84)110-14)114-98(106)38-28-24-20-16-18-22-26-36-96(104)112-78-56-60-100(8)76(64-78)46-50-82-88-54-52-86(72(6)34-30-32-70(3)4)102(88,10)62-58-90(82)100/h39-44,47-48,65-72,75-78,81-82,85-90H,15-38,45-46,49-64H2,1-14H3/b47-43+,48-44+/t71-,72-,75?,76?,77?,78?,81+,82+,85-,86-,87+,88+,89+,90+,99+,100+,101-,102-/m1/s1
• InChIKey: WYMOLFYCWIIDHH-BMXQOXSKSA-N
• XLogP: 26.96
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.34
LogP ≤ 5	26.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate?

The IUPAC name of 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate (CID 102017394) is 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate.

What is the SMILES notation for 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate?

The canonical SMILES for 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate is COc1cc(OC(=O)CCCCCCCCCC(=O)OC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc(OC)c1/C=C/c1ccc(/C=C/c2c(OC)cc(OC(=O)CCCCCCCCCC(=O)OC3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2OC)cc1.

What is the InChIKey of 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate?

The InChIKey is WYMOLFYCWIIDHH-BMXQOXSKSA-N. The full InChI is InChI=1S/C102H154O12/c1-69(2)31-29-33-71(5)85-51-53-87-81-49-45-75-63-77(55-59-99(75,7)89(81)57-61-101(85,87)9)111-95(103)35-25-21-17-15-19-23-27-37-97(105)113-79-65-91(107-11)83(92(66-79)108-12)47-43-73-39-41-74(42-40-73)44-48-84-93(109-13)67-80(68-94(84)110-14)114-98(106)38-28-24-20-16-18-22-26-36-96(104)112-78-56-60-100(8)76(64-78)46-50-82-88-54-52-86(72(6)34-30-32-70(3)4)102(88,10)62-58-90(82)100/h39-44,47-48,65-72,75-78,81-82,85-90H,15-38,45-46,49-64H2,1-14H3/b47-43+,48-44+/t71-,72-,75?,76?,77?,78?,81+,82+,85-,86-,87+,88+,89+,90+,99+,100+,101-,102-/m1/s1.

What are the key properties of 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate?

1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate has a molecular weight of 1572.34 g/mol, XLogP of 26.96, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate is sourced from PubChem (CID 102017394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).