(12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone

C72H120N12O13 — CID 171763831

About (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone

(12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone (PubChem CID 171763831) has the molecular formula C72H120N12O13 and a molecular weight of 1361.82 g/mol. Its IUPAC name is (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone.

Molecular Properties

• Compound Name: (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
• PubChem CID: 171763831
• Molecular Formula: C72H120N12O13
• Molecular Weight: 1361.82 g/mol
• Exact Mass: 1360.91
• IUPAC Name: (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
• SMILES: C#CC1CCCC(C[C@@H]2NC(=O)CN(C)C(=O)[C@H](CC3CCCCC3)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)CN(C)C(=O)C[C@@H](C(=O)N3CCCCC3)N(C)C(=O)C(CC(C)C)NC(=O)C(C)(C)N(C)C(=O)C(CC3CCC(OC)CC3)NC2=O)C1
• InChI: InChI=1S/C72H120N12O13/c1-17-47(5)63-70(95)80(12)44-61(87)78(10)45-62(88)81(13)57(40-50-26-21-19-22-27-50)68(93)79(11)43-59(85)73-54(39-52-29-25-28-49(18-2)37-52)65(90)74-56(38-51-30-32-53(97-16)33-31-51)67(92)83(15)72(7,8)71(96)75-55(36-46(3)4)66(91)82(14)58(69(94)84-34-23-20-24-35-84)41-60(86)77(9)42-48(6)64(89)76-63/h2,46-58,63H,17,19-45H2,1,3-16H3,(H,73,85)(H,74,90)(H,75,96)(H,76,89)/t47-,48+,49?,51?,52?,53?,54-,55?,56?,57-,58-,63-/m0/s1
• InChIKey: UOSMTHXFXFJZSF-NEMFYPGYSA-N
• XLogP: 4.19
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.82
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

The IUPAC name of (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone (CID 171763831) is (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone.

What is the SMILES notation for (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

The canonical SMILES for (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone is C#CC1CCCC(C[C@@H]2NC(=O)CN(C)C(=O)[C@H](CC3CCCCC3)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)CN(C)C(=O)C[C@@H](C(=O)N3CCCCC3)N(C)C(=O)C(CC(C)C)NC(=O)C(C)(C)N(C)C(=O)C(CC3CCC(OC)CC3)NC2=O)C1.

What is the InChIKey of (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

The InChIKey is UOSMTHXFXFJZSF-NEMFYPGYSA-N. The full InChI is InChI=1S/C72H120N12O13/c1-17-47(5)63-70(95)80(12)44-61(87)78(10)45-62(88)81(13)57(40-50-26-21-19-22-27-50)68(93)79(11)43-59(85)73-54(39-52-29-25-28-49(18-2)37-52)65(90)74-56(38-51-30-32-53(97-16)33-31-51)67(92)83(15)72(7,8)71(96)75-55(36-46(3)4)66(91)82(14)58(69(94)84-34-23-20-24-35-84)41-60(86)77(9)42-48(6)64(89)76-63/h2,46-58,63H,17,19-45H2,1,3-16H3,(H,73,85)(H,74,90)(H,75,96)(H,76,89)/t47-,48+,49?,51?,52?,53?,54-,55?,56?,57-,58-,63-/m0/s1.

What are the key properties of (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

(12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone has a molecular weight of 1361.82 g/mol, XLogP of 4.19, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,18S,27S,30R,35S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[(3-ethynylcyclohexyl)methyl]-9-[(4-methoxycyclohexyl)methyl]-1,6,6,7,16,19,22,25,30,32-decamethyl-3-(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone is sourced from PubChem (CID 171763831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).