(5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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

C29H37N5O5 — CID 129107096

IUPAC(5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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
SMILESCC(C)C1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)CNC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H37N5O5/c1-17(2)24-26(36)31-18(3)27(37)34-14-6-7-22(33-34)25(35)30-16-21-11-10-20-9-8-19(15-23(20)32-21)12-13-29(4,5)28(38)39-24/h8-13,15,17-18,22,24,33H,6-7,14,16H2,1-5H3,(H,30,35)(H,31,36)/b13-12+/t18-,22-,24?/m0/s1
InChIKeyAEVCLPJXNJZNHJ-BSSGAZNRSA-N
MW535.65 g/mol
LogP2.47
Rot. Bonds1

About (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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

(5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 129107096) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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(5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 CID129107096
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name(5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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
SMILESCC(C)C1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)CNC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H37N5O5/c1-17(2)24-26(36)31-18(3)27(37)34-14-6-7-22(33-34)25(35)30-16-21-11-10-20-9-8-19(15-23(20)32-21)12-13-29(4,5)28(38)39-24/h8-13,15,17-18,22,24,33H,6-7,14,16H2,1-5H3,(H,30,35)(H,31,36)/b13-12+/t18-,22-,24?/m0/s1
InChIKeyAEVCLPJXNJZNHJ-BSSGAZNRSA-N
XLogP2.47
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 129107096) is (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 CC(C)C1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)CNC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 AEVCLPJXNJZNHJ-BSSGAZNRSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-17(2)24-26(36)31-18(3)27(37)34-14-6-7-22(33-34)25(35)30-16-21-11-10-20-9-8-19(15-23(20)32-21)12-13-29(4,5)28(38)39-24/h8-13,15,17-18,22,24,33H,6-7,14,16H2,1-5H3,(H,30,35)(H,31,36)/b13-12+/t18-,22-,24?/m0/s1.
What are the key properties of (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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?
(5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 535.65 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11S,18E)-11,17,17-trimethyl-14-propan-2-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 129107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).