(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone

C62H111N11O10S2 — CID 15237193

About (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone

(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone (PubChem CID 15237193) has the molecular formula C62H111N11O10S2 and a molecular weight of 1234.77 g/mol. Its IUPAC name is (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone
• PubChem CID: 15237193
• Molecular Formula: C62H111N11O10S2
• Molecular Weight: 1234.77 g/mol
• Exact Mass: 1233.80
• IUPAC Name: (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=S)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=S)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/C62H111N11O10S2/c1-25-27-28-40(15)52(75)51-54(77)65-43(26-2)58(79)67(18)33-48(74)68(19)45(30-35(5)6)56(85)66-49(38(11)12)61(82)69(20)44(29-34(3)4)53(76)63-41(16)55(84)64-42(17)57(78)70(21)46(31-36(7)8)59(80)71(22)47(32-37(9)10)60(81)72(23)50(39(13)14)62(83)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,76)(H,64,84)(H,65,77)(H,66,85)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
• InChIKey: WXHOPLWYCKWXJL-CGLBZJNRSA-N
• XLogP: 4.87
• TPSA: 244.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.77
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone?

The IUPAC name of (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone (CID 15237193) is (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone.

What is the SMILES notation for (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone?

The canonical SMILES for (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=S)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=S)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 (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone?

The InChIKey is WXHOPLWYCKWXJL-CGLBZJNRSA-N. The full InChI is InChI=1S/C62H111N11O10S2/c1-25-27-28-40(15)52(75)51-54(77)65-43(26-2)58(79)67(18)33-48(74)68(19)45(30-35(5)6)56(85)66-49(38(11)12)61(82)69(20)44(29-34(3)4)53(76)63-41(16)55(84)64-42(17)57(78)70(21)46(31-36(7)8)59(80)71(22)47(32-37(9)10)60(81)72(23)50(39(13)14)62(83)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,76)(H,64,84)(H,65,77)(H,66,85)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1.

What are the key properties of (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone?

(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone has a molecular weight of 1234.77 g/mol, XLogP of 4.87, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,13,16,19,21,24,28-nonamethyl-15,18,27,33-tetrakis(2-methylpropyl)-12,30-di(propan-2-yl)-23,32-bis(sulfanylidene)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,26,29-nonone is sourced from PubChem (CID 15237193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).