(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone

C32H41N5O6 — CID 72703155

IUPAC(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)C2(/C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCCCO2
InChIInChI=1S/C32H41N5O6/c1-19(2)27-29(39)34-21(4)30(40)37-16-7-8-25(36-37)28(38)33-20(3)24-12-11-23-10-9-22(18-26(23)35-24)13-15-32(31(41)43-27)14-5-6-17-42-32/h9-13,15,18-21,25,27,36H,5-8,14,16-17H2,1-4H3,(H,33,38)(H,34,39)/b15-13-/t20-,21+,25+,27+,32?/m1/s1
InChIKeyGXQKAEPNFLDBDF-WSXUOEQESA-N
MW591.71 g/mol
LogP2.95
Rot. Bonds1

About (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone

(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone (PubChem CID 72703155) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone
PubChem CID72703155
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Name(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)C2(/C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCCCO2
InChIInChI=1S/C32H41N5O6/c1-19(2)27-29(39)34-21(4)30(40)37-16-7-8-25(36-37)28(38)33-20(3)24-12-11-23-10-9-22(18-26(23)35-24)13-15-32(31(41)43-27)14-5-6-17-42-32/h9-13,15,18-21,25,27,36H,5-8,14,16-17H2,1-4H3,(H,33,38)(H,34,39)/b15-13-/t20-,21+,25+,27+,32?/m1/s1
InChIKeyGXQKAEPNFLDBDF-WSXUOEQESA-N
XLogP2.95
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-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)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone (CID 72703155) is (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone is CC(C)[C@@H]1OC(=O)C2(/C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCCCO2.
What is the InChIKey of (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone?
The InChIKey is GXQKAEPNFLDBDF-WSXUOEQESA-N. The full InChI is InChI=1S/C32H41N5O6/c1-19(2)27-29(39)34-21(4)30(40)37-16-7-8-25(36-37)28(38)33-20(3)24-12-11-23-10-9-22(18-26(23)35-24)13-15-32(31(41)43-27)14-5-6-17-42-32/h9-13,15,18-21,25,27,36H,5-8,14,16-17H2,1-4H3,(H,33,38)(H,34,39)/b15-13-/t20-,21+,25+,27+,32?/m1/s1.
What are the key properties of (2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone?
(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone has a molecular weight of 591.71 g/mol, XLogP of 2.95, 1 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)-2,11-dimethyl-14-propan-2-ylspiro[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-17,2'-oxane]-4,10,13,16-tetrone is sourced from PubChem (CID 72703155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).