(3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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

C72H112ClF3N12O12 — CID 165102513

About (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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 165102513) has the molecular formula C72H112ClF3N12O12 and a molecular weight of 1430.21 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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: 165102513
• Molecular Formula: C72H112ClF3N12O12
• Molecular Weight: 1430.21 g/mol
• Exact Mass: 1428.82
• IUPAC Name: (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)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](CCc2ccc(C(F)(F)F)c(Cl)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/C72H112ClF3N12O12/c1-12-46(3)62-70(99)82(7)44-60(92)80(5)45-61(93)83(8)55(41-48-26-17-14-18-27-48)68(97)81(6)43-57(89)78-53(35-33-49-32-34-51(52(73)40-49)72(74,75)76)67(96)88-39-25-30-54(88)65(94)77-36-22-21-31-58(90)85(10)64(50-28-19-15-20-29-50)71(100)84(9)56(69(98)87-37-23-16-24-38-87)42-59(91)86(11)63(47(4)13-2)66(95)79-62/h32,34,40,46-48,50,53-56,62-64H,12-31,33,35-39,41-45H2,1-11H3,(H,77,94)(H,78,89)(H,79,95)/t46-,47-,53-,54-,55-,56-,62-,63-,64-/m0/s1
• InChIKey: YOQBSEFMVBGVOV-UIDVVTDMSA-N
• XLogP: 6.28
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.21
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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 165102513) is (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)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](CCc2ccc(C(F)(F)F)c(Cl)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,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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 YOQBSEFMVBGVOV-UIDVVTDMSA-N. The full InChI is InChI=1S/C72H112ClF3N12O12/c1-12-46(3)62-70(99)82(7)44-60(92)80(5)45-61(93)83(8)55(41-48-26-17-14-18-27-48)68(97)81(6)43-57(89)78-53(35-33-49-32-34-51(52(73)40-49)72(74,75)76)67(96)88-39-25-30-54(88)65(94)77-36-22-21-31-58(90)85(10)64(50-28-19-15-20-29-50)71(100)84(9)56(69(98)87-37-23-16-24-38-87)42-59(91)86(11)63(47(4)13-2)66(95)79-62/h32,34,40,46-48,50,53-56,62-64H,12-31,33,35-39,41-45H2,1-11H3,(H,77,94)(H,78,89)(H,79,95)/t46-,47-,53-,54-,55-,56-,62-,63-,64-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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 1430.21 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,37S)-18,21-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-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 165102513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).