(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone

C32H41N5O7S — CID 118175839

IUPAC(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-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)CCS(=O)(=O)CC2
InChIInChI=1S/C32H41N5O7S/c1-19(2)27-29(39)34-21(4)30(40)37-15-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(18-26(23)35-24)11-12-32(31(41)44-27)13-16-45(42,43)17-14-32/h7-12,18-21,25,27,36H,5-6,13-17H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1
InChIKeyCCNUSERNOGOMOX-KJKRJXCASA-N
MW639.78 g/mol
LogP2.20
Rot. Bonds1

About (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone (PubChem CID 118175839) has the molecular formula C32H41N5O7S and a molecular weight of 639.78 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone
PubChem CID118175839
Molecular FormulaC32H41N5O7S
Molecular Weight639.78 g/mol
Exact Mass639.27
IUPAC Name(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-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)CCS(=O)(=O)CC2
InChIInChI=1S/C32H41N5O7S/c1-19(2)27-29(39)34-21(4)30(40)37-15-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(18-26(23)35-24)11-12-32(31(41)44-27)13-16-45(42,43)17-14-32/h7-12,18-21,25,27,36H,5-6,13-17H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1
InChIKeyCCNUSERNOGOMOX-KJKRJXCASA-N
XLogP2.20
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.78
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-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)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone (CID 118175839) is (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-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)CCS(=O)(=O)CC2.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone?
The InChIKey is CCNUSERNOGOMOX-KJKRJXCASA-N. The full InChI is InChI=1S/C32H41N5O7S/c1-19(2)27-29(39)34-21(4)30(40)37-15-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(18-26(23)35-24)11-12-32(31(41)44-27)13-16-45(42,43)17-14-32/h7-12,18-21,25,27,36H,5-6,13-17H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone has a molecular weight of 639.78 g/mol, XLogP of 2.20, 1 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)-2,11-dimethyl-1',1'-dioxo-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-17,4'-thiane]-4,10,13,16-tetrone is sourced from PubChem (CID 118175839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).