(3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C62H113N11O13 — CID 10351387

About (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 10351387) has the molecular formula C62H113N11O13 and a molecular weight of 1220.65 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 10351387
• Molecular Formula: C62H113N11O13
• Molecular Weight: 1220.65 g/mol
• Exact Mass: 1219.85
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CCCCC(C)C(O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C62H113N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h33-46,48-52,74,76H,25-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/t39?,40-,41-,42+,43-,44-,45-,46-,48-,49-,50-,51+,52?/m0/s1
• InChIKey: QHSAVIYJLPPRIS-PBLZDEJKSA-N
• XLogP: 2.46
• TPSA: 299.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 10351387) is (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CCCCC(C)C(O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is QHSAVIYJLPPRIS-PBLZDEJKSA-N. The full InChI is InChI=1S/C62H113N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h33-46,48-52,74,76H,25-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/t39?,40-,41-,42+,43-,44-,45-,46-,48-,49-,50-,51+,52?/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1220.65 g/mol, XLogP of 2.46, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S,30S,33R)-30-[(1R)-1-hydroxyethyl]-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 10351387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).