2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid

C30H32N4O7S — CID 164513568

IUPAC2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid
SMILESCc1ccc2cc1[C@@H](C)N1Cc3cc(ccc3OS1(=O)=O)OCCOCCn1nnc3c(C)c(ccc31)[C@H]2CC(=O)O
InChIInChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1
InChIKeyCAHCZMVBPKUGCY-IBVKSMDESA-N
MW592.67 g/mol
LogP4.26
Rot. Bonds2

About 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid

2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid (PubChem CID 164513568) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid
PubChem CID164513568
Molecular FormulaC30H32N4O7S
Molecular Weight592.67 g/mol
Exact Mass592.20
IUPAC Name2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid
SMILESCc1ccc2cc1[C@@H](C)N1Cc3cc(ccc3OS1(=O)=O)OCCOCCn1nnc3c(C)c(ccc31)[C@H]2CC(=O)O
InChIInChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1
InChIKeyCAHCZMVBPKUGCY-IBVKSMDESA-N
XLogP4.26
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid?
The IUPAC name of 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid (CID 164513568) is 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid.
What is the SMILES notation for 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid?
The canonical SMILES for 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid is Cc1ccc2cc1[C@@H](C)N1Cc3cc(ccc3OS1(=O)=O)OCCOCCn1nnc3c(C)c(ccc31)[C@H]2CC(=O)O.
What is the InChIKey of 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid?
The InChIKey is CAHCZMVBPKUGCY-IBVKSMDESA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1.
What are the key properties of 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid?
2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid has a molecular weight of 592.67 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28λ6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid is sourced from PubChem (CID 164513568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).