(3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone

C70H110ClF3N12O12 — CID 176839115

About (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone

(3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone (PubChem CID 176839115) has the molecular formula C70H110ClF3N12O12 and a molecular weight of 1404.17 g/mol. Its IUPAC name is (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone.

Molecular Properties

• Compound Name: (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone
• PubChem CID: 176839115
• Molecular Formula: C70H110ClF3N12O12
• Molecular Weight: 1404.17 g/mol
• Exact Mass: 1402.80
• IUPAC Name: (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-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](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H110ClF3N12O12/c1-11-43(4)57-66(96)78(6)41-56(88)84-37-30-52(84)63(93)80(8)53(39-45-22-14-12-15-23-45)65(95)86-36-20-24-50(86)60(90)75-49(29-27-46-26-28-47(48(71)38-46)70(72,73)74)62(92)85-35-21-25-51(85)61(91)77-69(31-16-17-32-69)68(98)82(10)58(42(2)3)67(97)81(9)54(64(94)83-33-18-13-19-34-83)40-55(87)79(7)44(5)59(89)76-57/h42-54,57-58H,11-41H2,1-10H3,(H,75,90)(H,76,89)(H,77,91)/t43-,44-,46?,47?,48?,49-,50+,51-,52-,53-,54-,57-,58-/m0/s1
• InChIKey: SWCWIWZHWCZYAQ-KGYVOIFESA-N
• XLogP: 5.21
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.17
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone?

The IUPAC name of (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone (CID 176839115) is (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone.

What is the SMILES notation for (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone?

The canonical SMILES for (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-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](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone?

The InChIKey is SWCWIWZHWCZYAQ-KGYVOIFESA-N. The full InChI is InChI=1S/C70H110ClF3N12O12/c1-11-43(4)57-66(96)78(6)41-56(88)84-37-30-52(84)63(93)80(8)53(39-45-22-14-12-15-23-45)65(95)86-36-20-24-50(86)60(90)75-49(29-27-46-26-28-47(48(71)38-46)70(72,73)74)62(92)85-35-21-25-51(85)61(91)77-69(31-16-17-32-69)68(98)82(10)58(42(2)3)67(97)81(9)54(64(94)83-33-18-13-19-34-83)40-55(87)79(7)44(5)59(89)76-57/h42-54,57-58H,11-41H2,1-10H3,(H,75,90)(H,76,89)(H,77,91)/t43-,44-,46?,47?,48?,49-,50+,51-,52-,53-,54-,57-,58-/m0/s1.

What are the key properties of (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone?

(3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone has a molecular weight of 1404.17 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S,17S,21S,24S,30S,36S,39R)-14-[(2S)-butan-2-yl]-36-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-(cyclohexylmethyl)-4,12,17,18,22,25-hexamethyl-21-(piperidine-1-carbonyl)-24-propan-2-ylspiro[1,4,9,12,15,18,22,25,28,34,37-undecazatetracyclo[37.3.0.06,9.030,34]dotetracontane-27,1'-cyclopentane]-2,5,10,13,16,19,23,26,29,35,38-undecone is sourced from PubChem (CID 176839115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).