(2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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

C31H41N5O6 — CID 72705924

IUPAC(2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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)[C@@H]1OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)N(C)C(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CO)NC1=O
InChIInChI=1S/C31H41N5O6/c1-18(2)26-27(38)33-25(17-37)29(40)36-15-7-8-23(34-36)28(39)35(6)19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(41)42-26/h9-14,16,18-19,23,25-26,34,37H,7-8,15,17H2,1-6H3,(H,33,38)/b14-13-/t19-,23+,25+,26+/m1/s1
InChIKeyYEMQBEVQNUBLMG-XDBWDURNSA-N
MW579.70 g/mol
LogP2.35
Rot. Bonds2

About (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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

(2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 72705924) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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(2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 CID72705924
Molecular FormulaC31H41N5O6
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Name(2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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)[C@@H]1OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)N(C)C(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CO)NC1=O
InChIInChI=1S/C31H41N5O6/c1-18(2)26-27(38)33-25(17-37)29(40)36-15-7-8-23(34-36)28(39)35(6)19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(41)42-26/h9-14,16,18-19,23,25-26,34,37H,7-8,15,17H2,1-6H3,(H,33,38)/b14-13-/t19-,23+,25+,26+/m1/s1
InChIKeyYEMQBEVQNUBLMG-XDBWDURNSA-N
XLogP2.35
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 72705924) is (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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)[C@@H]1OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)N(C)C(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CO)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 YEMQBEVQNUBLMG-XDBWDURNSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-18(2)26-27(38)33-25(17-37)29(40)36-15-7-8-23(34-36)28(39)35(6)19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(41)42-26/h9-14,16,18-19,23,25-26,34,37H,7-8,15,17H2,1-6H3,(H,33,38)/b14-13-/t19-,23+,25+,26+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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?
(2R,5S,11S,14S,18Z)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 579.70 g/mol, XLogP of 2.35, 2 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)-11-(hydroxymethyl)-2,3,17,17-tetramethyl-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 72705924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).