(2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione

C31H43N5O6 — CID 126630320

IUPAC(2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione
SMILESCOC[C@H]1NC(=O)[C@H](C(C)C)NC(O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H43N5O6/c1-18(2)26-27(37)33-25(17-41-6)28(38)36-15-7-8-23(35-36)29(39)42-19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(40)34-26/h9-14,16,18-19,23,25-26,30,34-35,40H,7-8,15,17H2,1-6H3,(H,33,37)/b14-13+/t19-,23+,25-,26+,30?/m1/s1
InChIKeyYSUATXOQPYZLQB-MXIWLNTPSA-N
MW581.71 g/mol
LogP2.45
Rot. Bonds3

About (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione

(2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione (PubChem CID 126630320) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione.

Molecular Properties

Compound Name(2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione
PubChem CID126630320
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Name(2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione
SMILESCOC[C@H]1NC(=O)[C@H](C(C)C)NC(O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H43N5O6/c1-18(2)26-27(37)33-25(17-41-6)28(38)36-15-7-8-23(35-36)29(39)42-19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(40)34-26/h9-14,16,18-19,23,25-26,30,34-35,40H,7-8,15,17H2,1-6H3,(H,33,37)/b14-13+/t19-,23+,25-,26+,30?/m1/s1
InChIKeyYSUATXOQPYZLQB-MXIWLNTPSA-N
XLogP2.45
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione?
The IUPAC name of (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione (CID 126630320) is (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione.
What is the SMILES notation for (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione?
The canonical SMILES for (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione is COC[C@H]1NC(=O)[C@H](C(C)C)NC(O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione?
The InChIKey is YSUATXOQPYZLQB-MXIWLNTPSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-18(2)26-27(37)33-25(17-41-6)28(38)36-15-7-8-23(35-36)29(39)42-19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(40)34-26/h9-14,16,18-19,23,25-26,30,34-35,40H,7-8,15,17H2,1-6H3,(H,33,37)/b14-13+/t19-,23+,25-,26+,30?/m1/s1.
What are the key properties of (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione?
(2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione has a molecular weight of 581.71 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11R,14S,18E)-16-hydroxy-11-(methoxymethyl)-2,17,17-trimethyl-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-trione is sourced from PubChem (CID 126630320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).