(3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone

C64H113N11O12 — CID 10486534

About (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 10486534) has the molecular formula C64H113N11O12 and a molecular weight of 1228.67 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 10486534
• Molecular Formula: C64H113N11O12
• Molecular Weight: 1228.67 g/mol
• Exact Mass: 1227.86
• IUPAC Name: (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone
• 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(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=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/C64H113N11O12/c1-25-27-28-42(15)55(78)54-58(81)67-45(26-2)60(83)69(18)35-51(77)70(19)46(31-36(3)4)57(80)68-52(40(11)12)63(86)71(20)47(32-37(5)6)56(79)65-43(16)29-30-50(76)66-44(17)59(82)72(21)48(33-38(7)8)61(84)73(22)49(34-39(9)10)62(85)74(23)53(41(13)14)64(87)75(54)24/h25,27,29-30,36-49,52-55,78H,26,28,31-35H2,1-24H3,(H,65,79)(H,66,76)(H,67,81)(H,68,80)/b27-25+,30-29-/t42-,43+,44-,45+,46+,47+,48+,49+,52+,53+,54+,55-/m1/s1
• InChIKey: CHRSDSWNTSJKIG-QHULQWPZSA-N
• XLogP: 3.83
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 10486534) is (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone 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(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=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,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is CHRSDSWNTSJKIG-QHULQWPZSA-N. The full InChI is InChI=1S/C64H113N11O12/c1-25-27-28-42(15)55(78)54-58(81)67-45(26-2)60(83)69(18)35-51(77)70(19)46(31-36(3)4)57(80)68-52(40(11)12)63(86)71(20)47(32-37(5)6)56(79)65-43(16)29-30-50(76)66-44(17)59(82)72(21)48(33-38(7)8)61(84)73(22)49(34-39(9)10)62(85)74(23)53(41(13)14)64(87)75(54)24/h25,27,29-30,36-49,52-55,78H,26,28,31-35H2,1-24H3,(H,65,79)(H,66,76)(H,67,81)(H,68,80)/b27-25+,30-29-/t42-,43+,44-,45+,46+,47+,48+,49+,52+,53+,54+,55-/m1/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1228.67 g/mol, XLogP of 3.83, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,24S,27S,30R,33E,35S)-15-ethyl-18-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,35-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclopentatriacont-33-ene-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 10486534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).