(3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone

C69H110N12O12 — CID 163825880

About (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone

(3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone (PubChem CID 163825880) has the molecular formula C69H110N12O12 and a molecular weight of 1299.71 g/mol. Its IUPAC name is (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone.

Molecular Properties

• Compound Name: (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone
• PubChem CID: 163825880
• Molecular Formula: C69H110N12O12
• Molecular Weight: 1299.71 g/mol
• Exact Mass: 1298.84
• IUPAC Name: (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone
• SMILES: CC[C@H](C)C1NC(=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)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C69H110N12O12/c1-11-47(2)61-68(92)75(6)45-59(85)73(4)46-60(86)77(8)54(42-50-30-18-13-19-31-50)66(90)74(5)44-56(82)71-52(35-26-32-49-28-16-12-17-29-49)65(89)81-41-27-36-53(81)64(88)70-38-23-22-37-57(83)79(10)62(51-33-20-14-21-34-51)69(93)78(9)55(67(91)80-39-24-15-25-40-80)43-58(84)76(7)48(3)63(87)72-61/h12,16-17,28-29,47-48,50-55,61-62H,11,13-15,18-27,30-46H2,1-10H3,(H,70,88)(H,71,82)(H,72,87)/t47-,48-,52-,53-,54-,55-,61?,62-/m0/s1
• InChIKey: NZLSUQOYHWIZHC-NNWHQFDQSA-N
• XLogP: 3.97
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.71
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The IUPAC name of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone (CID 163825880) is (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone.

What is the SMILES notation for (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The canonical SMILES for (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone is CC[C@H](C)C1NC(=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)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)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,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The InChIKey is NZLSUQOYHWIZHC-NNWHQFDQSA-N. The full InChI is InChI=1S/C69H110N12O12/c1-11-47(2)61-68(92)75(6)45-59(85)73(4)46-60(86)77(8)54(42-50-30-18-13-19-31-50)66(90)74(5)44-56(82)71-52(35-26-32-49-28-16-12-17-29-49)65(89)81-41-27-36-53(81)64(88)70-38-23-22-37-57(83)79(10)62(51-33-20-14-21-34-51)69(93)78(9)55(67(91)80-39-24-15-25-40-80)43-58(84)76(7)48(3)63(87)72-61/h12,16-17,28-29,47-48,50-55,61-62H,11,13-15,18-27,30-46H2,1-10H3,(H,70,88)(H,71,82)(H,72,87)/t47-,48-,52-,53-,54-,55-,61?,62-/m0/s1.

What are the key properties of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

(3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone has a molecular weight of 1299.71 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-3-(3-phenylpropyl)-25-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone is sourced from PubChem (CID 163825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).