(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C69H108N12O12 — CID 174218064

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 174218064) has the molecular formula C69H108N12O12 and a molecular weight of 1297.69 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 174218064
• Molecular Formula: C69H108N12O12
• Molecular Weight: 1297.69 g/mol
• Exact Mass: 1296.82
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCC(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](CCCc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C69H108N12O12/c1-13-45(4)57-66(91)75(9)47(6)61(86)81-40-34-52(81)64(89)76(10)53(41-49-29-19-15-20-30-49)63(88)73(7)43-55(82)70-50(32-25-31-48-27-17-14-18-28-48)62(87)80-39-26-33-51(80)60(85)72-69(35-21-22-36-69)68(93)78(12)58(44(2)3)67(92)77(11)54(65(90)79-37-23-16-24-38-79)42-56(83)74(8)46(5)59(84)71-57/h14,17-18,27-28,44-47,49-54,57-58H,13,15-16,19-26,29-43H2,1-12H3,(H,70,82)(H,71,84)(H,72,85)/t45?,46-,47-,50-,51-,52-,53-,54-,57-,58-/m0/s1
• InChIKey: MSWRXGNQVCHRJU-FYOKKMRYSA-N
• XLogP: 3.72
• 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	1297.69
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 174218064) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCC(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](CCCc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is MSWRXGNQVCHRJU-FYOKKMRYSA-N. The full InChI is InChI=1S/C69H108N12O12/c1-13-45(4)57-66(91)75(9)47(6)61(86)81-40-34-52(81)64(89)76(10)53(41-49-29-19-15-20-30-49)63(88)73(7)43-55(82)70-50(32-25-31-48-27-17-14-18-28-48)62(87)80-39-26-33-51(80)60(85)72-69(35-21-22-36-69)68(93)78(12)58(44(2)3)67(92)77(11)54(65(90)79-37-23-16-24-38-79)42-56(83)74(8)46(5)59(84)71-57/h14,17-18,27-28,44-47,49-54,57-58H,13,15-16,19-26,29-43H2,1-12H3,(H,70,82)(H,71,84)(H,72,85)/t45?,46-,47-,50-,51-,52-,53-,54-,57-,58-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1297.69 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-butan-2-yl-9-(cyclohexylmethyl)-7,10,17,18,23,24,28,31-octamethyl-3-(3-phenylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 174218064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).