2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid

C54H74N10O18S3 — CID 160536014

About 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid

2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid (PubChem CID 160536014) has the molecular formula C54H74N10O18S3 and a molecular weight of 1247.44 g/mol. Its IUPAC name is 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid
• PubChem CID: 160536014
• Molecular Formula: C54H74N10O18S3
• Molecular Weight: 1247.44 g/mol
• Exact Mass: 1246.43
• IUPAC Name: 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid
• SMILES: CC(O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(NC(=O)CCCCC(=O)CCCC(=O)CN5C(=O)CSCSCC(=O)N5CC(=O)O)cc4c3C2)NC1=O
• InChI: InChI=1S/C54H74N10O18S3/c1-27-41(70)15-30-14-36-35-16-31(57-42(71)11-6-5-8-32(67)9-7-10-33(68)20-63-43(72)23-83-26-84-24-44(73)64(63)21-45(74)75)12-13-37(35)60-52(36)85-22-39(53(81)62-19-34(69)17-40(62)50(79)55-27)59-51(80)46(29(3)66)61-47(76)28(2)56-49(78)38(58-48(30)77)18-54(4,82)25-65/h12-13,16,27-30,34,38-40,46,60,65-66,69,82H,5-11,14-15,17-26H2,1-4H3,(H,55,79)(H,56,78)(H,57,71)(H,58,77)(H,59,80)(H,61,76)(H,74,75)/t27-,28-,29?,30+,34+,38-,39+,40-,46+,54+/m0/s1
• InChIKey: RHMVAYJZXDYJQB-WUJAVIBZSA-N
• XLogP: -1.75
• TPSA: 420.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.44
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid?

The IUPAC name of 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid (CID 160536014) is 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid.

What is the SMILES notation for 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid?

The canonical SMILES for 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid is CC(O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(NC(=O)CCCCC(=O)CCCC(=O)CN5C(=O)CSCSCC(=O)N5CC(=O)O)cc4c3C2)NC1=O.

What is the InChIKey of 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid?

The InChIKey is RHMVAYJZXDYJQB-WUJAVIBZSA-N. The full InChI is InChI=1S/C54H74N10O18S3/c1-27-41(70)15-30-14-36-35-16-31(57-42(71)11-6-5-8-32(67)9-7-10-33(68)20-63-43(72)23-83-26-84-24-44(73)64(63)21-45(74)75)12-13-37(35)60-52(36)85-22-39(53(81)62-19-34(69)17-40(62)50(79)55-27)59-51(80)46(29(3)66)61-47(76)28(2)56-49(78)38(58-48(30)77)18-54(4,82)25-65/h12-13,16,27-30,34,38-40,46,60,65-66,69,82H,5-11,14-15,17-26H2,1-4H3,(H,55,79)(H,56,78)(H,57,71)(H,58,77)(H,59,80)(H,61,76)(H,74,75)/t27-,28-,29?,30+,34+,38-,39+,40-,46+,54+/m0/s1.

What are the key properties of 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid?

2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid has a molecular weight of 1247.44 g/mol, XLogP of -1.75, 18 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[11-[[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]amino]-2,6,11-trioxoundecyl]-5,8-dioxo-1,3,6,7-dithiadiazonan-6-yl]acetic acid is sourced from PubChem (CID 160536014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).