(3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone

C65H103ClF3N11O11 — CID 165048765

About (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone

(3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone (PubChem CID 165048765) has the molecular formula C65H103ClF3N11O11 and a molecular weight of 1307.05 g/mol. Its IUPAC name is (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone.

Molecular Properties

• Compound Name: (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone
• PubChem CID: 165048765
• Molecular Formula: C65H103ClF3N11O11
• Molecular Weight: 1307.05 g/mol
• Exact Mass: 1305.75
• IUPAC Name: (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)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)C2(CO2)CN(C)C1=O
• InChI: InChI=1S/C65H103ClF3N11O11/c1-14-41(7)55-59(86)73-47(15-2)61(88)76(10)37-64(38-91-64)79(13)51(35-43-22-17-16-18-23-43)63(90)75(9)36-52(81)72-48(29-27-44-26-28-45(46(66)34-44)65(67,68)69)62(89)80-31-21-24-49(80)57(84)70-30-20-19-25-53(82)78(12)56(40(5)6)60(87)71-42(8)33-54(83)77(11)50(32-39(3)4)58(85)74-55/h26,28,34,39-43,47-51,55-56H,14-25,27,29-33,35-38H2,1-13H3,(H,70,84)(H,71,87)(H,72,81)(H,73,86)(H,74,85)/t41-,42+,47-,48-,49-,50-,51-,55-,56-,64?/m0/s1
• InChIKey: PICFMCDHZDVOQQ-HAKCQGMISA-N
• XLogP: 5.66
• TPSA: 262.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.05
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone?

The IUPAC name of (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone (CID 165048765) is (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone.

What is the SMILES notation for (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone?

The canonical SMILES for (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone is CC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)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)C2(CO2)CN(C)C1=O.

What is the InChIKey of (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone?

The InChIKey is PICFMCDHZDVOQQ-HAKCQGMISA-N. The full InChI is InChI=1S/C65H103ClF3N11O11/c1-14-41(7)55-59(86)73-47(15-2)61(88)76(10)37-64(38-91-64)79(13)51(35-43-22-17-16-18-23-43)63(90)75(9)36-52(81)72-48(29-27-44-26-28-45(46(66)34-44)65(67,68)69)62(89)80-31-21-24-49(80)57(84)70-30-20-19-25-53(82)78(12)56(40(5)6)60(87)71-42(8)33-54(83)77(11)50(32-39(3)4)58(85)74-55/h26,28,34,39-43,47-51,55-56H,14-25,27,29-33,35-38H2,1-13H3,(H,70,84)(H,71,87)(H,72,81)(H,73,86)(H,74,85)/t41-,42+,47-,48-,49-,50-,51-,55-,56-,64?/m0/s1.

What are the key properties of (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone?

(3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone has a molecular weight of 1307.05 g/mol, XLogP of 5.66, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,15S,18S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-15-ethyl-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-11,2'-oxirane]-2,5,8,14,17,20,23,27,30,36-decone is sourced from PubChem (CID 165048765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).