(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-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)spiro[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

C73H120Cl2N12O13 — CID 176839576

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-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)spiro[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]-28-cyclohexyl-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)spiro[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 176839576) has the molecular formula C73H120Cl2N12O13 and a molecular weight of 1444.74 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-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)spiro[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]-28-cyclohexyl-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)spiro[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: 176839576
• Molecular Formula: C73H120Cl2N12O13
• Molecular Weight: 1444.74 g/mol
• Exact Mass: 1442.85
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-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)spiro[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](C2CCCCC2)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/C73H120Cl2N12O13/c1-14-46(2)62-69(97)81(9)44-59(90)79(7)45-60(91)83(11)54(40-48-27-18-15-19-28-48)67(95)80(8)43-57(88)76-52(33-32-49-39-51(74)61(75)56(41-49)100-72(4,5)6)66(94)87-38-26-31-53(87)65(93)78-73(34-22-23-35-73)71(99)85(13)63(50-29-20-16-21-30-50)70(98)84(12)55(68(96)86-36-24-17-25-37-86)42-58(89)82(10)47(3)64(92)77-62/h46-56,61-63H,14-45H2,1-13H3,(H,76,88)(H,77,92)(H,78,93)/t46-,47-,49?,51?,52-,53-,54-,55-,56?,61?,62-,63-/m0/s1
• InChIKey: MRBAOFDOBSJKGL-CCJPHWNZSA-N
• XLogP: 5.68
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.74
LogP ≤ 5	5.68
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]-28-cyclohexyl-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)spiro[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]-28-cyclohexyl-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)spiro[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 176839576) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-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)spiro[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]-28-cyclohexyl-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)spiro[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]-28-cyclohexyl-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)spiro[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](C2CCCCC2)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]-28-cyclohexyl-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)spiro[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 MRBAOFDOBSJKGL-CCJPHWNZSA-N. The full InChI is InChI=1S/C73H120Cl2N12O13/c1-14-46(2)62-69(97)81(9)44-59(90)79(7)45-60(91)83(11)54(40-48-27-18-15-19-28-48)67(95)80(8)43-57(88)76-52(33-32-49-39-51(74)61(75)56(41-49)100-72(4,5)6)66(94)87-38-26-31-53(87)65(93)78-73(34-22-23-35-73)71(99)85(13)63(50-29-20-16-21-30-50)70(98)84(12)55(68(96)86-36-24-17-25-37-86)42-58(89)82(10)47(3)64(92)77-62/h46-56,61-63H,14-45H2,1-13H3,(H,76,88)(H,77,92)(H,78,93)/t46-,47-,49?,51?,52-,53-,54-,55-,56?,61?,62-,63-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-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)spiro[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]-28-cyclohexyl-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)spiro[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 1444.74 g/mol, XLogP of 5.68, 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]-28-cyclohexyl-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)spiro[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 176839576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).