(10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one

C35H26BrCl2N5O6 — CID 135130067

IUPAC(10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one
SMILESCC(C)C1NC(=O)C(N)Cc2cc(Br)c(O)cc2C23c4ccc(cc4OC2O)-c2cccc4[nH]c(Cl)c(c24)-c2oc(nc2Cl)-c2nc1oc23
InChIInChI=1S/C35H26BrCl2N5O6/c1-12(2)25-32-42-26-28(49-32)35(17-11-21(44)18(36)8-14(17)9-19(39)31(45)41-25)16-7-6-13(10-22(16)47-34(35)46)15-4-3-5-20-23(15)24(29(37)40-20)27-30(38)43-33(26)48-27/h3-8,10-12,19,25,34,40,44,46H,9,39H2,1-2H3,(H,41,45)
InChIKeyGAYQBFKBECDRSJ-UHFFFAOYSA-N
MW763.43 g/mol
LogP6.98
Rot. Bonds1

About (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one

(10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one (PubChem CID 135130067) has the molecular formula C35H26BrCl2N5O6 and a molecular weight of 763.43 g/mol. Its IUPAC name is (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one.

Molecular Properties

Compound Name(10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one
PubChem CID135130067
Molecular FormulaC35H26BrCl2N5O6
Molecular Weight763.43 g/mol
Exact Mass761.04
IUPAC Name(10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one
SMILESCC(C)C1NC(=O)C(N)Cc2cc(Br)c(O)cc2C23c4ccc(cc4OC2O)-c2cccc4[nH]c(Cl)c(c24)-c2oc(nc2Cl)-c2nc1oc23
InChIInChI=1S/C35H26BrCl2N5O6/c1-12(2)25-32-42-26-28(49-32)35(17-11-21(44)18(36)8-14(17)9-19(39)31(45)41-25)16-7-6-13(10-22(16)47-34(35)46)15-4-3-5-20-23(15)24(29(37)40-20)27-30(38)43-33(26)48-27/h3-8,10-12,19,25,34,40,44,46H,9,39H2,1-2H3,(H,41,45)
InChIKeyGAYQBFKBECDRSJ-UHFFFAOYSA-N
XLogP6.98
TPSA172.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.43
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one?
The IUPAC name of (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one (CID 135130067) is (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one.
What is the SMILES notation for (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one?
The canonical SMILES for (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one is CC(C)C1NC(=O)C(N)Cc2cc(Br)c(O)cc2C23c4ccc(cc4OC2O)-c2cccc4[nH]c(Cl)c(c24)-c2oc(nc2Cl)-c2nc1oc23.
What is the InChIKey of (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one?
The InChIKey is GAYQBFKBECDRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BrCl2N5O6/c1-12(2)25-32-42-26-28(49-32)35(17-11-21(44)18(36)8-14(17)9-19(39)31(45)41-25)16-7-6-13(10-22(16)47-34(35)46)15-4-3-5-20-23(15)24(29(37)40-20)27-30(38)43-33(26)48-27/h3-8,10-12,19,25,34,40,44,46H,9,39H2,1-2H3,(H,41,45).
What are the key properties of (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one?
(10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one has a molecular weight of 763.43 g/mol, XLogP of 6.98, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,21R)-13-amino-17-bromo-3,35-dichloro-18,22-dihydroxy-10-propan-2-yl-8,23,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.124,28.07,21.015,20.021,25.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19,24,26,28(37),29(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 135130067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).