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

C62H113N11O15 — CID 87568511

About (3R,6S,9S,12S,15S,18S,21R,24S,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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 87568511) has the molecular formula C62H113N11O15 and a molecular weight of 1252.65 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24S,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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: 87568511
• Molecular Formula: C62H113N11O15
• Molecular Weight: 1252.65 g/mol
• Exact Mass: 1251.84
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21R,24S,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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](CO)C(=O)N(C)[C@@H](C(C)OC)C(=O)NC(CC(C)C)C(=O)N(C)C(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/C62H113N11O15/c1-24-25-26-37(12)51(76)50-56(81)67-47(40(15)75)61(86)70(19)46(31-74)60(85)72(21)49(41(16)88-23)55(80)66-42(27-32(2)3)58(83)69(18)44(29-34(6)7)53(78)63-38(13)52(77)64-39(14)57(82)68(17)45(30-35(8)9)54(79)65-43(28-33(4)5)59(84)71(20)48(36(10)11)62(87)73(50)22/h32-51,74-76H,24-31H2,1-23H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)(H,67,81)/t37-,38+,39-,40-,41?,42?,43+,44?,45+,46-,47+,48+,49+,50+,51-/m1/s1
• InChIKey: FBRUOUZFJIWUQF-JLSZVWJBSA-N
• XLogP: 0.86
• TPSA: 337.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.65
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24S,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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 87568511) is (3R,6S,9S,12S,15S,18S,21R,24S,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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](CO)C(=O)N(C)[C@@H](C(C)OC)C(=O)NC(CC(C)C)C(=O)N(C)C(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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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 FBRUOUZFJIWUQF-JLSZVWJBSA-N. The full InChI is InChI=1S/C62H113N11O15/c1-24-25-26-37(12)51(76)50-56(81)67-47(40(15)75)61(86)70(19)46(31-74)60(85)72(21)49(41(16)88-23)55(80)66-42(27-32(2)3)58(83)69(18)44(29-34(6)7)53(78)63-38(13)52(77)64-39(14)57(82)68(17)45(30-35(8)9)54(79)65-43(28-33(4)5)59(84)71(20)48(36(10)11)62(87)73(50)22/h32-51,74-76H,24-31H2,1-23H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)(H,67,81)/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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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 1252.65 g/mol, XLogP of 0.86, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24S,33S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,4,10,13,19,21,24,28-octamethyl-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 87568511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).