(2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone

C30H46N4O5 — CID 118175854

IUPAC(2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)[C@H](C)[C@H](C)CCCCc2cccc(c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H46N4O5/c1-18(2)26-28(36)32-22(6)29(37)34-16-10-15-25(33-34)27(35)31-21(5)24-14-9-13-23(17-24)12-8-7-11-19(3)20(4)30(38)39-26/h9,13-14,17-22,25-26,33H,7-8,10-12,15-16H2,1-6H3,(H,31,35)(H,32,36)/t19-,20-,21-,22+,25+,26+/m1/s1
InChIKeyLNVGEQZXLMTMQQ-PGFVUPFDSA-N
MW542.72 g/mol
LogP3.43
Rot. Bonds1

About (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone

(2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone (PubChem CID 118175854) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone
PubChem CID118175854
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC Name(2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)[C@H](C)[C@H](C)CCCCc2cccc(c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H46N4O5/c1-18(2)26-28(36)32-22(6)29(37)34-16-10-15-25(33-34)27(35)31-21(5)24-14-9-13-23(17-24)12-8-7-11-19(3)20(4)30(38)39-26/h9,13-14,17-22,25-26,33H,7-8,10-12,15-16H2,1-6H3,(H,31,35)(H,32,36)/t19-,20-,21-,22+,25+,26+/m1/s1
InChIKeyLNVGEQZXLMTMQQ-PGFVUPFDSA-N
XLogP3.43
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone (CID 118175854) is (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone is CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](C)CCCCc2cccc(c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone?
The InChIKey is LNVGEQZXLMTMQQ-PGFVUPFDSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-18(2)26-28(36)32-22(6)29(37)34-16-10-15-25(33-34)27(35)31-21(5)24-14-9-13-23(17-24)12-8-7-11-19(3)20(4)30(38)39-26/h9,13-14,17-22,25-26,33H,7-8,10-12,15-16H2,1-6H3,(H,31,35)(H,32,36)/t19-,20-,21-,22+,25+,26+/m1/s1.
What are the key properties of (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone?
(2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone has a molecular weight of 542.72 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,17R,18R)-2,11,17,18-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),23(27),24-triene-4,10,13,16-tetrone is sourced from PubChem (CID 118175854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).