(3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

C48H82N10O11 — CID 171350798

About (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

(3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (PubChem CID 171350798) has the molecular formula C48H82N10O11 and a molecular weight of 975.24 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
• PubChem CID: 171350798
• Molecular Formula: C48H82N10O11
• Molecular Weight: 975.24 g/mol
• Exact Mass: 974.62
• IUPAC Name: (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C48H82N10O11/c1-25(2)22-33-43(64)53(12)28(7)39(60)50-34(23-26(3)4)44(65)58-21-17-19-37(58)47(68)55(14)31(10)42(63)52-38(32(11)59)48(69)56(15)30(9)41(62)51-35(24-27(5)6)45(66)57-20-16-18-36(57)46(67)54(13)29(8)40(61)49-33/h25-38,59H,16-24H2,1-15H3,(H,49,61)(H,50,60)(H,51,62)(H,52,63)/t28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-/m0/s1
• InChIKey: ZYIWAMIPDBEBHS-VMUMTSAUSA-N
• XLogP: -0.17
• TPSA: 258.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.24
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

The IUPAC name of (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (CID 171350798) is (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

What is the SMILES notation for (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

The canonical SMILES for (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

The InChIKey is ZYIWAMIPDBEBHS-VMUMTSAUSA-N. The full InChI is InChI=1S/C48H82N10O11/c1-25(2)22-33-43(64)53(12)28(7)39(60)50-34(23-26(3)4)44(65)58-21-17-19-37(58)47(68)55(14)31(10)42(63)52-38(32(11)59)48(69)56(15)30(9)41(62)51-35(24-27(5)6)45(66)57-20-16-18-36(57)46(67)54(13)29(8)40(61)49-33/h25-38,59H,16-24H2,1-15H3,(H,49,61)(H,50,60)(H,51,62)(H,52,63)/t28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

(3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone has a molecular weight of 975.24 g/mol, XLogP of -0.17, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is sourced from PubChem (CID 171350798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).