5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

C100H100O12 — CID 101176004

About 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (PubChem CID 101176004) has the molecular formula C100H100O12 and a molecular weight of 1493.89 g/mol. Its IUPAC name is 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

Molecular Properties

• Compound Name: 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
• PubChem CID: 101176004
• Molecular Formula: C100H100O12
• Molecular Weight: 1493.89 g/mol
• Exact Mass: 1492.72
• IUPAC Name: 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
• SMILES: COc1c2cccc1Cc1cc(Cc3cc4c(O)c(c3)Cc3cc(C(C)(C)C)cc(c3OC)Cc3cc(Cc5cc6c(O)c(c5)Cc5cccc(c5OC)Cc5cccc(c5O)Cc5cccc(c5OC)C6)cc(c3O)Cc3cc(C(C)(C)C)cc(c3OC)C4)cc(c1O)Cc1cccc(c1OC)Cc1cccc(c1O)C2
• InChI: InChI=1S/C100H100O12/c1-99(2,3)85-53-81-49-77-37-59(31-57-33-73-45-69-27-15-23-65(93(69)107-7)41-61-19-13-20-62(87(61)101)42-66-24-16-28-70(94(66)108-8)46-74(34-57)89(73)103)39-79(91(77)105)51-83-55-86(100(4,5)6)56-84(98(83)112-12)52-80-40-60(38-78(92(80)106)50-82(54-85)97(81)111-11)32-58-35-75-47-71-29-17-25-67(95(71)109-9)43-63-21-14-22-64(88(63)102)44-68-26-18-30-72(96(68)110-10)48-76(36-58)90(75)104/h13-30,33-40,53-56,101-106H,31-32,41-52H2,1-12H3
• InChIKey: HUXYYVTUUFVHCS-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.89
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

The IUPAC name of 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (CID 101176004) is 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

What is the SMILES notation for 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

The canonical SMILES for 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is COc1c2cccc1Cc1cc(Cc3cc4c(O)c(c3)Cc3cc(C(C)(C)C)cc(c3OC)Cc3cc(Cc5cc6c(O)c(c5)Cc5cccc(c5OC)Cc5cccc(c5O)Cc5cccc(c5OC)C6)cc(c3O)Cc3cc(C(C)(C)C)cc(c3OC)C4)cc(c1O)Cc1cccc(c1OC)Cc1cccc(c1O)C2.

What is the InChIKey of 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

The InChIKey is HUXYYVTUUFVHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H100O12/c1-99(2,3)85-53-81-49-77-37-59(31-57-33-73-45-69-27-15-23-65(93(69)107-7)41-61-19-13-20-62(87(61)101)42-66-24-16-28-70(94(66)108-8)46-74(34-57)89(73)103)39-79(91(77)105)51-83-55-86(100(4,5)6)56-84(98(83)112-12)52-80-40-60(38-78(92(80)106)50-82(54-85)97(81)111-11)32-58-35-75-47-71-29-17-25-67(95(71)109-9)43-63-21-14-22-64(88(63)102)44-68-26-18-30-72(96(68)110-10)48-76(36-58)90(75)104/h13-30,33-40,53-56,101-106H,31-32,41-52H2,1-12H3.

What are the key properties of 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol has a molecular weight of 1493.89 g/mol, XLogP of 19.78, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 101176004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).