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

C33H41N7O5 — CID 72695717

IUPAC(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cn2cccn2)NC1=O
InChIInChI=1S/C33H41N7O5/c1-20(2)28-29(41)36-27(19-39-16-7-15-34-39)30(42)40-17-6-8-25(38-40)31(43)45-21(3)24-12-11-23-10-9-22(18-26(23)35-24)13-14-33(4,5)32(44)37-28/h7,9-16,18,20-21,25,27-28,38H,6,8,17,19H2,1-5H3,(H,36,41)(H,37,44)/b14-13+/t21-,25+,27+,28+/m1/s1
InChIKeyYNCMBCCSPWYMEC-OOAAWDKRSA-N
MW615.74 g/mol
LogP2.91
Rot. Bonds3

About (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 72695717) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 CID72695717
Molecular FormulaC33H41N7O5
Molecular Weight615.74 g/mol
Exact Mass615.32
IUPAC Name(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cn2cccn2)NC1=O
InChIInChI=1S/C33H41N7O5/c1-20(2)28-29(41)36-27(19-39-16-7-15-34-39)30(42)40-17-6-8-25(38-40)31(43)45-21(3)24-12-11-23-10-9-22(18-26(23)35-24)13-14-33(4,5)32(44)37-28/h7,9-16,18,20-21,25,27-28,38H,6,8,17,19H2,1-5H3,(H,36,41)(H,37,44)/b14-13+/t21-,25+,27+,28+/m1/s1
InChIKeyYNCMBCCSPWYMEC-OOAAWDKRSA-N
XLogP2.91
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 72695717) is (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cn2cccn2)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 YNCMBCCSPWYMEC-OOAAWDKRSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-20(2)28-29(41)36-27(19-39-16-7-15-34-39)30(42)40-17-6-8-25(38-40)31(43)45-21(3)24-12-11-23-10-9-22(18-26(23)35-24)13-14-33(4,5)32(44)37-28/h7,9-16,18,20-21,25,27-28,38H,6,8,17,19H2,1-5H3,(H,36,41)(H,37,44)/b14-13+/t21-,25+,27+,28+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 615.74 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-3-oxa-9,12,15,26,29-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 72695717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).