(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C32H41N5O6 — CID 72704787

IUPAC(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCOCC2)OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C32H41N5O6/c1-19-24-10-9-22-8-7-21(18-26(22)35-24)11-14-32(3,4)31(41)43-27(23-12-16-42-17-13-23)29(39)34-20(2)30(40)37-15-5-6-25(36-37)28(38)33-19/h7-11,14,18-20,23,25,27,36H,5-6,12-13,15-17H2,1-4H3,(H,33,38)(H,34,39)/b14-11-/t19-,20+,25+,27+/m1/s1
InChIKeyDYFHKGUUEPAKOT-WPSDCQRYSA-N
MW591.71 g/mol
LogP2.80
Rot. Bonds1

About (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 72704787) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID72704787
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Name(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCOCC2)OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C32H41N5O6/c1-19-24-10-9-22-8-7-21(18-26(22)35-24)11-14-32(3,4)31(41)43-27(23-12-16-42-17-13-23)29(39)34-20(2)30(40)37-15-5-6-25(36-37)28(38)33-19/h7-11,14,18-20,23,25,27,36H,5-6,12-13,15-17H2,1-4H3,(H,33,38)(H,34,39)/b14-11-/t19-,20+,25+,27+/m1/s1
InChIKeyDYFHKGUUEPAKOT-WPSDCQRYSA-N
XLogP2.80
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 72704787) is (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](C2CCOCC2)OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is DYFHKGUUEPAKOT-WPSDCQRYSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-19-24-10-9-22-8-7-21(18-26(22)35-24)11-14-32(3,4)31(41)43-27(23-12-16-42-17-13-23)29(39)34-20(2)30(40)37-15-5-6-25(36-37)28(38)33-19/h7-11,14,18-20,23,25,27,36H,5-6,12-13,15-17H2,1-4H3,(H,33,38)(H,34,39)/b14-11-/t19-,20+,25+,27+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 591.71 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72704787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).