(13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one

C25H24N6O4S2 — CID 71041963

IUPAC(13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H24N6O4S2/c1-14-20-22-23(29-13-28-20)31-7-6-15(12-31)10-26-24(32)16-4-3-5-18(8-16)37(33,34)30-19-9-17(21(14)36-22)11-27-25(19)35-2/h3-5,8-9,11,13,15,30H,6-7,10,12H2,1-2H3,(H,26,32)/t15-/m0/s1
InChIKeyNOKZPPHIBFZGNL-HNNXBMFYSA-N
MW536.64 g/mol
LogP3.44
Rot. Bonds1

About (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one

(13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one (PubChem CID 71041963) has the molecular formula C25H24N6O4S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one.

Molecular Properties

Compound Name(13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one
PubChem CID71041963
Molecular FormulaC25H24N6O4S2
Molecular Weight536.64 g/mol
Exact Mass536.13
IUPAC Name(13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H24N6O4S2/c1-14-20-22-23(29-13-28-20)31-7-6-15(12-31)10-26-24(32)16-4-3-5-18(8-16)37(33,34)30-19-9-17(21(14)36-22)11-27-25(19)35-2/h3-5,8-9,11,13,15,30H,6-7,10,12H2,1-2H3,(H,26,32)/t15-/m0/s1
InChIKeyNOKZPPHIBFZGNL-HNNXBMFYSA-N
XLogP3.44
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one?
The IUPAC name of (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one (CID 71041963) is (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one.
What is the SMILES notation for (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one?
The canonical SMILES for (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13.
What is the InChIKey of (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one?
The InChIKey is NOKZPPHIBFZGNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24N6O4S2/c1-14-20-22-23(29-13-28-20)31-7-6-15(12-31)10-26-24(32)16-4-3-5-18(8-16)37(33,34)30-19-9-17(21(14)36-22)11-27-25(19)35-2/h3-5,8-9,11,13,15,30H,6-7,10,12H2,1-2H3,(H,26,32)/t15-/m0/s1.
What are the key properties of (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one?
(13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one has a molecular weight of 536.64 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,15,23,26-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one is sourced from PubChem (CID 71041963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).