(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone

C28H42N6O6 — CID 25208846

IUPAC(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
SMILESCc1oc2nc1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)c1nc(c(C)o1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C28H42N6O6/c1-11(2)17-23(35)31-19(13(5)6)27-34-22(16(10)40-27)26(38)30-18(12(3)4)24(36)32-20(14(7)8)28-33-21(15(9)39-28)25(37)29-17/h11-14,17-20H,1-10H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t17-,18-,19-,20-/m0/s1
InChIKeySJJOMWSWEUIKPS-MUGJNUQGSA-N
MW558.68 g/mol
LogP3.13
Rot. Bonds4

About (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone

(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone (PubChem CID 25208846) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone.

Molecular Properties

Compound Name(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
PubChem CID25208846
Molecular FormulaC28H42N6O6
Molecular Weight558.68 g/mol
Exact Mass558.32
IUPAC Name(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
SMILESCc1oc2nc1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)c1nc(c(C)o1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C28H42N6O6/c1-11(2)17-23(35)31-19(13(5)6)27-34-22(16(10)40-27)26(38)30-18(12(3)4)24(36)32-20(14(7)8)28-33-21(15(9)39-28)25(37)29-17/h11-14,17-20H,1-10H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t17-,18-,19-,20-/m0/s1
InChIKeySJJOMWSWEUIKPS-MUGJNUQGSA-N
XLogP3.13
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The IUPAC name of (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone (CID 25208846) is (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone.
What is the SMILES notation for (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The canonical SMILES for (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone is Cc1oc2nc1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)c1nc(c(C)o1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The InChIKey is SJJOMWSWEUIKPS-MUGJNUQGSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-11(2)17-23(35)31-19(13(5)6)27-34-22(16(10)40-27)26(38)30-18(12(3)4)24(36)32-20(14(7)8)28-33-21(15(9)39-28)25(37)29-17/h11-14,17-20H,1-10H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone has a molecular weight of 558.68 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-9,19-dioxa-3,6,13,16,21,22-hexazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone is sourced from PubChem (CID 25208846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).