(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C71H120FIN12O12 — CID 176838711

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 176838711) has the molecular formula C71H120FIN12O12 and a molecular weight of 1479.71 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 176838711
• Molecular Formula: C71H120FIN12O12
• Molecular Weight: 1479.71 g/mol
• Exact Mass: 1478.82
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC2CCC(F)CC2)NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H120FIN12O12/c1-16-46(6)62-69(96)80(11)42-60(88)78(9)43-61(89)82(13)56(39-47-24-19-17-20-25-47)67(94)79(10)41-58(86)74-52(38-49-26-23-27-51(73)36-49)63(90)75-54(37-48-28-30-50(72)31-29-48)66(93)84(15)71(7,8)70(97)76-53(34-44(2)3)65(92)83(14)57(68(95)85-32-21-18-22-33-85)40-59(87)81(12)55(35-45(4)5)64(91)77-62/h44-57,62H,16-43H2,1-15H3,(H,74,86)(H,75,90)(H,76,97)(H,77,91)/t46-,48?,49?,50?,51?,52-,53-,54-,55-,56-,57-,62-/m0/s1
• InChIKey: GSYDNGLSAVNYCE-JHHYQBIZSA-N
• XLogP: 5.85
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 176838711) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC2CCC(F)CC2)NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is GSYDNGLSAVNYCE-JHHYQBIZSA-N. The full InChI is InChI=1S/C71H120FIN12O12/c1-16-46(6)62-69(96)80(11)42-60(88)78(9)43-61(89)82(13)56(39-47-24-19-17-20-25-47)67(94)79(10)41-58(86)74-52(38-49-26-23-27-51(73)36-49)63(90)75-54(37-48-28-30-50(72)31-29-48)66(93)84(15)71(7,8)70(97)76-53(34-44(2)3)65(92)83(14)57(68(95)85-32-21-18-22-33-85)40-59(87)81(12)55(35-45(4)5)64(91)77-62/h44-57,62H,16-43H2,1-15H3,(H,74,86)(H,75,90)(H,76,97)(H,77,91)/t46-,48?,49?,50?,51?,52-,53-,54-,55-,56-,57-,62-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1479.71 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-9-[(4-fluorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 176838711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).