(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

C30H48N12O3 — CID 101489467

IUPAC(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESCC(C)[C@@H]1NC(=O)c2nc(n(C)c2CN)[C@H](C(C)C)NC(=O)c2nc(n(C)c2CN)[C@H](C(C)C)NC(=O)c2nc1n(C)c2CN
InChIInChI=1S/C30H48N12O3/c1-13(2)19-25-34-23(16(10-31)40(25)7)29(44)38-21(15(5)6)27-36-24(18(12-33)42(27)9)30(45)39-20(14(3)4)26-35-22(28(43)37-19)17(11-32)41(26)8/h13-15,19-21H,10-12,31-33H2,1-9H3,(H,37,43)(H,38,44)(H,39,45)/t19-,20-,21-/m0/s1
InChIKeyXOEFDBPKXBMWKU-ACRUOGEOSA-N
MW624.80 g/mol
LogP0.96
Rot. Bonds6

About (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (PubChem CID 101489467) has the molecular formula C30H48N12O3 and a molecular weight of 624.80 g/mol. Its IUPAC name is (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.

Molecular Properties

Compound Name(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
PubChem CID101489467
Molecular FormulaC30H48N12O3
Molecular Weight624.80 g/mol
Exact Mass624.40
IUPAC Name(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESCC(C)[C@@H]1NC(=O)c2nc(n(C)c2CN)[C@H](C(C)C)NC(=O)c2nc(n(C)c2CN)[C@H](C(C)C)NC(=O)c2nc1n(C)c2CN
InChIInChI=1S/C30H48N12O3/c1-13(2)19-25-34-23(16(10-31)40(25)7)29(44)38-21(15(5)6)27-36-24(18(12-33)42(27)9)30(45)39-20(14(3)4)26-35-22(28(43)37-19)17(11-32)41(26)8/h13-15,19-21H,10-12,31-33H2,1-9H3,(H,37,43)(H,38,44)(H,39,45)/t19-,20-,21-/m0/s1
InChIKeyXOEFDBPKXBMWKU-ACRUOGEOSA-N
XLogP0.96
TPSA218.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The IUPAC name of (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (CID 101489467) is (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.
What is the SMILES notation for (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The canonical SMILES for (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is CC(C)[C@@H]1NC(=O)c2nc(n(C)c2CN)[C@H](C(C)C)NC(=O)c2nc(n(C)c2CN)[C@H](C(C)C)NC(=O)c2nc1n(C)c2CN.
What is the InChIKey of (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The InChIKey is XOEFDBPKXBMWKU-ACRUOGEOSA-N. The full InChI is InChI=1S/C30H48N12O3/c1-13(2)19-25-34-23(16(10-31)40(25)7)29(44)38-21(15(5)6)27-36-24(18(12-33)42(27)9)30(45)39-20(14(3)4)26-35-22(28(43)37-19)17(11-32)41(26)8/h13-15,19-21H,10-12,31-33H2,1-9H3,(H,37,43)(H,38,44)(H,39,45)/t19-,20-,21-/m0/s1.
What are the key properties of (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione has a molecular weight of 624.80 g/mol, XLogP of 0.96, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is sourced from PubChem (CID 101489467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).