(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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

C62H113N11O14 — CID 86632143

About (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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

(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 86632143) has the molecular formula C62H113N11O14 and a molecular weight of 1236.65 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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: (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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: 86632143
• Molecular Formula: C62H113N11O14
• Molecular Weight: 1236.65 g/mol
• Exact Mass: 1235.85
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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: CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C(C)OC)C(=O)N[C@@H](CC(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@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C62H113N11O14/c1-25-26-27-37(12)51(75)50-56(80)67-47(41(16)74)61(85)68(18)40(15)58(82)72(22)49(42(17)87-24)55(79)66-43(28-32(2)3)59(83)70(20)45(30-34(6)7)53(77)63-38(13)52(76)64-39(14)57(81)69(19)46(31-35(8)9)54(78)65-44(29-33(4)5)60(84)71(21)48(36(10)11)62(86)73(50)23/h32-51,74-75H,25-31H2,1-24H3,(H,63,77)(H,64,76)(H,65,78)(H,66,79)(H,67,80)/t37-,38+,39-,40-,41-,42?,43+,44+,45+,46+,47+,48+,49+,50+,51-/m1/s1
• InChIKey: MRZSOGXCICQYKS-SPCOUVIMSA-N
• XLogP: 1.89
• TPSA: 317.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.65
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 86632143) is (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C(C)OC)C(=O)N[C@@H](CC(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@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 MRZSOGXCICQYKS-SPCOUVIMSA-N. The full InChI is InChI=1S/C62H113N11O14/c1-25-26-27-37(12)51(75)50-56(80)67-47(41(16)74)61(85)68(18)40(15)58(82)72(22)49(42(17)87-24)55(79)66-43(28-32(2)3)59(83)70(20)45(30-34(6)7)53(77)63-38(13)52(76)64-39(14)57(81)69(19)46(31-35(8)9)54(78)65-44(29-33(4)5)60(84)71(21)48(36(10)11)62(86)73(50)23/h32-51,74-75H,25-31H2,1-24H3,(H,63,77)(H,64,76)(H,65,78)(H,66,79)(H,67,80)/t37-,38+,39-,40-,41-,42?,43+,44+,45+,46+,47+,48+,49+,50+,51-/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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?

(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 1236.65 g/mol, XLogP of 1.89, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-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 86632143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).