(2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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

C35H47N5O7 — CID 72695812

IUPAC(2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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](COCC2(C)COC2)NC1=O
InChIInChI=1S/C35H47N5O7/c1-21(2)29-30(41)37-28(17-45-18-35(6)19-46-20-35)31(42)40-15-7-8-26(39-40)32(43)47-22(3)25-12-11-24-10-9-23(16-27(24)36-25)13-14-34(4,5)33(44)38-29/h9-14,16,21-22,26,28-29,39H,7-8,15,17-20H2,1-6H3,(H,37,41)(H,38,44)/b14-13+/t22-,26+,28+,29+/m1/s1
InChIKeyXBFIJOWHGQZWNU-YUVGARGCSA-N
MW649.79 g/mol
LogP3.07
Rot. Bonds5

About (2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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 72695812) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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 CID72695812
Molecular FormulaC35H47N5O7
Molecular Weight649.79 g/mol
Exact Mass649.35
IUPAC Name(2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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](COCC2(C)COC2)NC1=O
InChIInChI=1S/C35H47N5O7/c1-21(2)29-30(41)37-28(17-45-18-35(6)19-46-20-35)31(42)40-15-7-8-26(39-40)32(43)47-22(3)25-12-11-24-10-9-23(16-27(24)36-25)13-14-34(4,5)33(44)38-29/h9-14,16,21-22,26,28-29,39H,7-8,15,17-20H2,1-6H3,(H,37,41)(H,38,44)/b14-13+/t22-,26+,28+,29+/m1/s1
InChIKeyXBFIJOWHGQZWNU-YUVGARGCSA-N
XLogP3.07
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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 72695812) is (2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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](COCC2(C)COC2)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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 XBFIJOWHGQZWNU-YUVGARGCSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-21(2)29-30(41)37-28(17-45-18-35(6)19-46-20-35)31(42)40-15-7-8-26(39-40)32(43)47-22(3)25-12-11-24-10-9-23(16-27(24)36-25)13-14-34(4,5)33(44)38-29/h9-14,16,21-22,26,28-29,39H,7-8,15,17-20H2,1-6H3,(H,37,41)(H,38,44)/b14-13+/t22-,26+,28+,29+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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 649.79 g/mol, XLogP of 3.07, 5 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-11-[(3-methyloxetan-3-yl)methoxymethyl]-14-propan-2-yl-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 72695812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).