(4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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

C30H45N9O3 — CID 12047311

IUPAC(4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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
SMILESCc1c2nc(n1C)[C@H](C(C)C)NC(=O)c1nc(n(C)c1C)[C@H](C(C)C)NC(=O)c1nc(n(C)c1C)[C@H](C(C)C)NC2=O
InChIInChI=1S/C30H45N9O3/c1-13(2)19-25-31-23(16(7)37(25)10)29(41)35-21(15(5)6)27-33-24(18(9)39(27)12)30(42)36-20(14(3)4)26-32-22(28(40)34-19)17(8)38(26)11/h13-15,19-21H,1-12H3,(H,34,40)(H,35,41)(H,36,42)/t19-,20-,21-/m0/s1
InChIKeyOTXZPNURWIJSAN-ACRUOGEOSA-N
MW579.75 g/mol
LogP3.51
Rot. Bonds3

About (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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 12047311) has the molecular formula C30H45N9O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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 CID12047311
Molecular FormulaC30H45N9O3
Molecular Weight579.75 g/mol
Exact Mass579.36
IUPAC Name(4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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
SMILESCc1c2nc(n1C)[C@H](C(C)C)NC(=O)c1nc(n(C)c1C)[C@H](C(C)C)NC(=O)c1nc(n(C)c1C)[C@H](C(C)C)NC2=O
InChIInChI=1S/C30H45N9O3/c1-13(2)19-25-31-23(16(7)37(25)10)29(41)35-21(15(5)6)27-33-24(18(9)39(27)12)30(42)36-20(14(3)4)26-32-22(28(40)34-19)17(8)38(26)11/h13-15,19-21H,1-12H3,(H,34,40)(H,35,41)(H,36,42)/t19-,20-,21-/m0/s1
InChIKeyOTXZPNURWIJSAN-ACRUOGEOSA-N
XLogP3.51
TPSA140.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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 12047311) is (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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 Cc1c2nc(n1C)[C@H](C(C)C)NC(=O)c1nc(n(C)c1C)[C@H](C(C)C)NC(=O)c1nc(n(C)c1C)[C@H](C(C)C)NC2=O.
What is the InChIKey of (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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 OTXZPNURWIJSAN-ACRUOGEOSA-N. The full InChI is InChI=1S/C30H45N9O3/c1-13(2)19-25-31-23(16(7)37(25)10)29(41)35-21(15(5)6)27-33-24(18(9)39(27)12)30(42)36-20(14(3)4)26-32-22(28(40)34-19)17(8)38(26)11/h13-15,19-21H,1-12H3,(H,34,40)(H,35,41)(H,36,42)/t19-,20-,21-/m0/s1.
What are the key properties of (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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)-6,7,13,14,20,21-hexamethyl-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 579.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,18S)-6,7,13,14,20,21-hexamethyl-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 12047311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).