(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C70H116Cl2N12O13 — CID 176840021

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176840021) has the molecular formula C70H116Cl2N12O13 and a molecular weight of 1404.67 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176840021
• Molecular Formula: C70H116Cl2N12O13
• Molecular Weight: 1404.67 g/mol
• Exact Mass: 1402.82
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CC(Cl)C(Cl)C(OC(C)(C)C)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/C70H116Cl2N12O13/c1-16-44(4)59-66(94)78(11)41-56(87)76(9)42-57(88)80(13)51(37-46-26-19-17-20-27-46)64(92)77(10)40-54(85)73-49(30-29-47-36-48(71)58(72)53(38-47)97-69(6,7)8)63(91)84-35-25-28-50(84)62(90)75-70(31-21-22-32-70)68(96)82(15)60(43(2)3)67(95)81(14)52(65(93)83-33-23-18-24-34-83)39-55(86)79(12)45(5)61(89)74-59/h43-53,58-60H,16-42H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t44-,45-,47?,48?,49-,50-,51-,52-,53?,58?,59-,60-/m0/s1
• InChIKey: WCJKOUVDAUFJLS-AXHVZSKUSA-N
• XLogP: 4.76
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1404.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176840021) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CC(Cl)C(Cl)C(OC(C)(C)C)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,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is WCJKOUVDAUFJLS-AXHVZSKUSA-N. The full InChI is InChI=1S/C70H116Cl2N12O13/c1-16-44(4)59-66(94)78(11)41-56(87)76(9)42-57(88)80(13)51(37-46-26-19-17-20-27-46)64(92)77(10)40-54(85)73-49(30-29-47-36-48(71)58(72)53(38-47)97-69(6,7)8)63(91)84-35-25-28-50(84)62(90)75-70(31-21-22-32-70)68(96)82(15)60(43(2)3)67(95)81(14)52(65(93)83-33-23-18-24-34-83)39-55(86)79(12)45(5)61(89)74-59/h43-53,58-60H,16-42H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t44-,45-,47?,48?,49-,50-,51-,52-,53?,58?,59-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1404.67 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3,4-dichloro-5-[(2-methylpropan-2-yl)oxy]cyclohexyl]ethyl]-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).