N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide

C30H27NO10S — CID 118099450

IUPACN-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1
InChIInChI=1S/C30H27NO10S/c1-31(11-18(33)27(40)28(41)19(34)12-32)20(35)9-7-13-6-8-16-17(10-13)24(37)22-21-23(36)14-4-2-3-5-15(14)25(38)29(21)42-30(22)26(16)39/h2-6,8,10,18-19,27-28,32-34,40-41H,7,9,11-12H2,1H3/t18-,19+,27+,28+/m0/s1
InChIKeyLIKTYUSXEXVBMW-SWVZZSTKSA-N
MW593.61 g/mol
LogP-0.50
Rot. Bonds9

About N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide

N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide (PubChem CID 118099450) has the molecular formula C30H27NO10S and a molecular weight of 593.61 g/mol. Its IUPAC name is N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
PubChem CID118099450
Molecular FormulaC30H27NO10S
Molecular Weight593.61 g/mol
Exact Mass593.14
IUPAC NameN-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1
InChIInChI=1S/C30H27NO10S/c1-31(11-18(33)27(40)28(41)19(34)12-32)20(35)9-7-13-6-8-16-17(10-13)24(37)22-21-23(36)14-4-2-3-5-15(14)25(38)29(21)42-30(22)26(16)39/h2-6,8,10,18-19,27-28,32-34,40-41H,7,9,11-12H2,1H3/t18-,19+,27+,28+/m0/s1
InChIKeyLIKTYUSXEXVBMW-SWVZZSTKSA-N
XLogP-0.50
TPSA189.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
The IUPAC name of N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide (CID 118099450) is N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
The canonical SMILES for N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1.
What is the InChIKey of N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
The InChIKey is LIKTYUSXEXVBMW-SWVZZSTKSA-N. The full InChI is InChI=1S/C30H27NO10S/c1-31(11-18(33)27(40)28(41)19(34)12-32)20(35)9-7-13-6-8-16-17(10-13)24(37)22-21-23(36)14-4-2-3-5-15(14)25(38)29(21)42-30(22)26(16)39/h2-6,8,10,18-19,27-28,32-34,40-41H,7,9,11-12H2,1H3/t18-,19+,27+,28+/m0/s1.
What are the key properties of N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide has a molecular weight of 593.61 g/mol, XLogP of -0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide is sourced from PubChem (CID 118099450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).