(6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone

C30H36N8O6S2 — CID 71518320

IUPAC(6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone
SMILESCC(C)C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2coc(n2)-c2csc(n2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H36N8O6S2/c1-15(2)10-17-29(42)38-9-5-7-22(38)28-36-20(14-46-28)26-34-18(12-44-26)30(43)37-8-4-6-21(37)25(41)31-11-23(39)32-16(3)27-35-19(13-45-27)24(40)33-17/h12-17,21-22H,4-11H2,1-3H3,(H,31,41)(H,32,39)(H,33,40)/t16-,17-,21-,22-/m0/s1
InChIKeyMBZJIXFJAHSKQD-FHQLIMNDSA-N
MW668.80 g/mol
LogP2.67
Rot. Bonds2

About (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone

(6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone (PubChem CID 71518320) has the molecular formula C30H36N8O6S2 and a molecular weight of 668.80 g/mol. Its IUPAC name is (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone.

Molecular Properties

Compound Name(6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone
PubChem CID71518320
Molecular FormulaC30H36N8O6S2
Molecular Weight668.80 g/mol
Exact Mass668.22
IUPAC Name(6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone
SMILESCC(C)C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2coc(n2)-c2csc(n2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H36N8O6S2/c1-15(2)10-17-29(42)38-9-5-7-22(38)28-36-20(14-46-28)26-34-18(12-44-26)30(43)37-8-4-6-21(37)25(41)31-11-23(39)32-16(3)27-35-19(13-45-27)24(40)33-17/h12-17,21-22H,4-11H2,1-3H3,(H,31,41)(H,32,39)(H,33,40)/t16-,17-,21-,22-/m0/s1
InChIKeyMBZJIXFJAHSKQD-FHQLIMNDSA-N
XLogP2.67
TPSA179.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone?
The IUPAC name of (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone (CID 71518320) is (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone.
What is the SMILES notation for (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone?
The canonical SMILES for (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone is CC(C)C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2coc(n2)-c2csc(n2)[C@@H]2CCCN2C1=O.
What is the InChIKey of (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone?
The InChIKey is MBZJIXFJAHSKQD-FHQLIMNDSA-N. The full InChI is InChI=1S/C30H36N8O6S2/c1-15(2)10-17-29(42)38-9-5-7-22(38)28-36-20(14-46-28)26-34-18(12-44-26)30(43)37-8-4-6-21(37)25(41)31-11-23(39)32-16(3)27-35-19(13-45-27)24(40)33-17/h12-17,21-22H,4-11H2,1-3H3,(H,31,41)(H,32,39)(H,33,40)/t16-,17-,21-,22-/m0/s1.
What are the key properties of (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone?
(6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone has a molecular weight of 668.80 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,19S,25S)-19-methyl-12-(2-methylpropyl)-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone is sourced from PubChem (CID 71518320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).