(2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone

C32H41N5O5S — CID 134235330

IUPAC(2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone
SMILESCC1NC(=O)C(C(C)C)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)C3CCCN(N3)C1=O)CCSCC2
InChIInChI=1S/C32H41N5O5S/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)42-27)13-16-43-17-14-32/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
InChIKeyASNBRILZFGCABN-KNIDPWCXSA-N
MW607.78 g/mol
LogP3.52
Rot. Bonds1

About (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone

(2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone (PubChem CID 134235330) has the molecular formula C32H41N5O5S and a molecular weight of 607.78 g/mol. Its IUPAC name is (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone
PubChem CID134235330
Molecular FormulaC32H41N5O5S
Molecular Weight607.78 g/mol
Exact Mass607.28
IUPAC Name(2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone
SMILESCC1NC(=O)C(C(C)C)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)C3CCCN(N3)C1=O)CCSCC2
InChIInChI=1S/C32H41N5O5S/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)42-27)13-16-43-17-14-32/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
InChIKeyASNBRILZFGCABN-KNIDPWCXSA-N
XLogP3.52
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone?
The IUPAC name of (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone (CID 134235330) is (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone is CC1NC(=O)C(C(C)C)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)C3CCCN(N3)C1=O)CCSCC2.
What is the InChIKey of (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone?
The InChIKey is ASNBRILZFGCABN-KNIDPWCXSA-N. The full InChI is InChI=1S/C32H41N5O5S/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)42-27)13-16-43-17-14-32/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,18E)-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-17,4'-thiane]-4,10,13,16-tetrone?
(2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone has a molecular weight of 607.78 g/mol, XLogP of 3.52, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,18E)-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-17,4'-thiane]-4,10,13,16-tetrone is sourced from PubChem (CID 134235330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).