1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone

C38H38N2O7 — CID 162878994

About 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone

1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone (PubChem CID 162878994) has the molecular formula C38H38N2O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone
• PubChem CID: 162878994
• Molecular Formula: C38H38N2O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.27
• IUPAC Name: 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone
• SMILES: COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CCN1C(C)=O)Oc1c(OC)c(OC)c3c(c1O4)[C@H](C2)N(C)CC3
• InChI: InChI=1S/C38H38N2O7/c1-20(41)40-13-10-23-18-32-33-19-25(23)28(40)16-21-6-8-30(42)26(14-21)27-15-22(7-9-31(27)43-3)17-29-34-24(11-12-39(29)2)35(44-4)37(45-5)38(47-32)36(34)46-33/h6-9,14-15,18-19,28-29,42H,10-13,16-17H2,1-5H3/t28-,29-/m0/s1
• InChIKey: IWEBCCNQRJBKBY-VMPREFPWSA-N
• XLogP: 6.76
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone?

The IUPAC name of 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone (CID 162878994) is 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone.

What is the SMILES notation for 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone?

The canonical SMILES for 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone is COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CCN1C(C)=O)Oc1c(OC)c(OC)c3c(c1O4)[C@H](C2)N(C)CC3.

What is the InChIKey of 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone?

The InChIKey is IWEBCCNQRJBKBY-VMPREFPWSA-N. The full InChI is InChI=1S/C38H38N2O7/c1-20(41)40-13-10-23-18-32-33-19-25(23)28(40)16-21-6-8-30(42)26(14-21)27-15-22(7-9-31(27)43-3)17-29-34-24(11-12-39(29)2)35(44-4)37(45-5)38(47-32)36(34)46-33/h6-9,14-15,18-19,28-29,42H,10-13,16-17H2,1-5H3/t28-,29-/m0/s1.

What are the key properties of 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone?

1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone has a molecular weight of 634.73 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,21S)-13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl]ethanone is sourced from PubChem (CID 162878994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).