(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-17,3'-oxolane]-4,10,13,16-tetrone

C31H39N5O6 — CID 72704609

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-17,3'-oxolane]-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)CCOC2
InChIInChI=1S/C31H39N5O6/c1-18(2)26-28(38)33-20(4)29(39)36-14-5-6-24(35-36)27(37)32-19(3)23-10-9-22-8-7-21(16-25(22)34-23)11-12-31(30(40)42-26)13-15-41-17-31/h7-12,16,18-20,24,26,35H,5-6,13-15,17H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t19-,20+,24+,26+,31?/m1/s1
InChIKeyYORLVKRMIZMJDY-UAXYRFHISA-N
MW577.68 g/mol
LogP2.41
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-17,3'-oxolane]-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-17,3'-oxolane]-4,10,13,16-tetrone (PubChem CID 72704609) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 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-17,3'-oxolane]-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-17,3'-oxolane]-4,10,13,16-tetrone
PubChem CID72704609
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
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-17,3'-oxolane]-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)CCOC2
InChIInChI=1S/C31H39N5O6/c1-18(2)26-28(38)33-20(4)29(39)36-14-5-6-24(35-36)27(37)32-19(3)23-10-9-22-8-7-21(16-25(22)34-23)11-12-31(30(40)42-26)13-15-41-17-31/h7-12,16,18-20,24,26,35H,5-6,13-15,17H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t19-,20+,24+,26+,31?/m1/s1
InChIKeyYORLVKRMIZMJDY-UAXYRFHISA-N
XLogP2.41
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 52.41
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-17,3'-oxolane]-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-17,3'-oxolane]-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-17,3'-oxolane]-4,10,13,16-tetrone (CID 72704609) 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-17,3'-oxolane]-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-17,3'-oxolane]-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-17,3'-oxolane]-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)CCOC2.
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-17,3'-oxolane]-4,10,13,16-tetrone?
The InChIKey is YORLVKRMIZMJDY-UAXYRFHISA-N. The full InChI is InChI=1S/C31H39N5O6/c1-18(2)26-28(38)33-20(4)29(39)36-14-5-6-24(35-36)27(37)32-19(3)23-10-9-22-8-7-21(16-25(22)34-23)11-12-31(30(40)42-26)13-15-41-17-31/h7-12,16,18-20,24,26,35H,5-6,13-15,17H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t19-,20+,24+,26+,31?/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-17,3'-oxolane]-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-17,3'-oxolane]-4,10,13,16-tetrone has a molecular weight of 577.68 g/mol, XLogP of 2.41, 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-17,3'-oxolane]-4,10,13,16-tetrone is sourced from PubChem (CID 72704609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).