3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione

C72H92N2O8 — CID 101031082

About 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione

3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione (PubChem CID 101031082) has the molecular formula C72H92N2O8 and a molecular weight of 1113.53 g/mol. Its IUPAC name is 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione.

Molecular Properties

• Compound Name: 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione
• PubChem CID: 101031082
• Molecular Formula: C72H92N2O8
• Molecular Weight: 1113.53 g/mol
• Exact Mass: 1112.69
• IUPAC Name: 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1OCC(=O)NCCNC(=O)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C72H92N2O8/c1-67(2,3)53-27-41-21-43-29-54(68(4,5)6)31-45(62(43)78)23-49-35-57(71(13,14)15)37-51-25-47-33-56(70(10,11)12)34-48(64(47)80)26-52-38-58(72(16,17)18)36-50(66(52)82-40-60(76)74-20-19-73-59(75)39-81-65(49)51)24-46-32-55(69(7,8)9)30-44(63(46)79)22-42(28-53)61(41)77/h27-38,77-80H,19-26,39-40H2,1-18H3,(H,73,75)(H,74,76)
• InChIKey: PKBYQCXOFALOPD-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.53
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione?

The IUPAC name of 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione (CID 101031082) is 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione.

What is the SMILES notation for 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione?

The canonical SMILES for 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1OCC(=O)NCCNC(=O)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione?

The InChIKey is PKBYQCXOFALOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92N2O8/c1-67(2,3)53-27-41-21-43-29-54(68(4,5)6)31-45(62(43)78)23-49-35-57(71(13,14)15)37-51-25-47-33-56(70(10,11)12)34-48(64(47)80)26-52-38-58(72(16,17)18)36-50(66(52)82-40-60(76)74-20-19-73-59(75)39-81-65(49)51)24-46-32-55(69(7,8)9)30-44(63(46)79)22-42(28-53)61(41)77/h27-38,77-80H,19-26,39-40H2,1-18H3,(H,73,75)(H,74,76).

What are the key properties of 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione?

3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione has a molecular weight of 1113.53 g/mol, XLogP of 14.16, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione is sourced from PubChem (CID 101031082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).