(1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one

C35H37ClN6O5 — CID 177379524

IUPAC(1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one
SMILESCC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2
InChIInChI=1S/C35H37ClN6O5/c1-20-18-40-13-11-26(20)42-27-10-9-22(36)16-25(27)37-35(42)46-23-17-28(21(2)43)41(19-23)34-33-32(24-6-3-4-7-29(24)47-33)38-30(39-34)12-15-45-14-5-8-31(40)44/h3-4,6-7,9-10,16,20,23,26,28H,5,8,11-15,17-19H2,1-2H3/t20-,23-,26-,28-/m0/s1
InChIKeyMYZXGPHMLLRDAN-TZOBERNZSA-N
MW657.17 g/mol
LogP5.76
Rot. Bonds1

About (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one

(1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one (PubChem CID 177379524) has the molecular formula C35H37ClN6O5 and a molecular weight of 657.17 g/mol. Its IUPAC name is (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one.

Molecular Properties

Compound Name(1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one
PubChem CID177379524
Molecular FormulaC35H37ClN6O5
Molecular Weight657.17 g/mol
Exact Mass656.25
IUPAC Name(1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one
SMILESCC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2
InChIInChI=1S/C35H37ClN6O5/c1-20-18-40-13-11-26(20)42-27-10-9-22(36)16-25(27)37-35(42)46-23-17-28(21(2)43)41(19-23)34-33-32(24-6-3-4-7-29(24)47-33)38-30(39-34)12-15-45-14-5-8-31(40)44/h3-4,6-7,9-10,16,20,23,26,28H,5,8,11-15,17-19H2,1-2H3/t20-,23-,26-,28-/m0/s1
InChIKeyMYZXGPHMLLRDAN-TZOBERNZSA-N
XLogP5.76
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one?
The IUPAC name of (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one (CID 177379524) is (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one.
What is the SMILES notation for (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one?
The canonical SMILES for (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one is CC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2.
What is the InChIKey of (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one?
The InChIKey is MYZXGPHMLLRDAN-TZOBERNZSA-N. The full InChI is InChI=1S/C35H37ClN6O5/c1-20-18-40-13-11-26(20)42-27-10-9-22(36)16-25(27)37-35(42)46-23-17-28(21(2)43)41(19-23)34-33-32(24-6-3-4-7-29(24)47-33)38-30(39-34)12-15-45-14-5-8-31(40)44/h3-4,6-7,9-10,16,20,23,26,28H,5,8,11-15,17-19H2,1-2H3/t20-,23-,26-,28-/m0/s1.
What are the key properties of (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one?
(1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one has a molecular weight of 657.17 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14S,37S)-14-acetyl-6-chloro-37-methyl-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaen-34-one is sourced from PubChem (CID 177379524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).