(3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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

C70H101Cl2F3N12O12 — CID 156690775

About (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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 156690775) has the molecular formula C70H101Cl2F3N12O12 and a molecular weight of 1430.55 g/mol. Its IUPAC name is (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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: 156690775
• Molecular Formula: C70H101Cl2F3N12O12
• Molecular Weight: 1430.55 g/mol
• Exact Mass: 1428.70
• IUPAC Name: (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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: C=CC[C@H]1NC(=O)[C@H](Cc2ccccc2Cl)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C70H101Cl2F3N12O12/c1-15-24-51-65(95)86(14)61(42(3)4)69(99)85(13)55(67(97)87-33-22-23-34-87)38-57(89)82(10)44(6)62(92)78-60(43(5)16-2)68(98)81(9)40-58(90)79(7)41-59(91)83(11)54(36-45-25-18-17-19-26-45)66(96)80(8)39-56(88)76-52(32-30-46-29-31-48(50(72)35-46)70(73,74)75)64(94)84(12)53(63(93)77-51)37-47-27-20-21-28-49(47)71/h15,20-21,27-29,31,35,42-45,51-55,60-61H,1,16-19,22-26,30,32-34,36-41H2,2-14H3,(H,76,88)(H,77,93)(H,78,92)/t43-,44-,51+,52-,53-,54+,55-,60-,61-/m0/s1
• InChIKey: DOAMDYPSOAUFFI-FUQKLKCDSA-N
• XLogP: 5.45
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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 156690775) is (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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 C=CC[C@H]1NC(=O)[C@H](Cc2ccccc2Cl)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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 DOAMDYPSOAUFFI-FUQKLKCDSA-N. The full InChI is InChI=1S/C70H101Cl2F3N12O12/c1-15-24-51-65(95)86(14)61(42(3)4)69(99)85(13)55(67(97)87-33-22-23-34-87)38-57(89)82(10)44(6)62(92)78-60(43(5)16-2)68(98)81(9)40-58(90)79(7)41-59(91)83(11)54(36-45-25-18-17-19-26-45)66(96)80(8)39-56(88)76-52(32-30-46-29-31-48(50(72)35-46)70(73,74)75)64(94)84(12)53(63(93)77-51)37-47-27-20-21-28-49(47)71/h15,20-21,27-29,31,35,42-45,51-55,60-61H,1,16-19,22-26,30,32-34,36-41H2,2-14H3,(H,76,88)(H,77,93)(H,78,92)/t43-,44-,51+,52-,53-,54+,55-,60-,61-/m0/s1.

What are the key properties of (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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 1430.55 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,10,16,19,22,25,30,31-nonamethyl-3-propan-2-yl-6-prop-2-enyl-34-(pyrrolidine-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 156690775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).