(6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone

C69H91ClN14O12 — CID 155606002

IUPAC(6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
SMILESCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C69H91ClN14O12/c1-10-11-25-52-62(89)76-54(35-46-38-72-51-27-16-14-24-49(46)51)67(94)81(8)42(3)65(92)78(5)39-59(86)80(7)43(4)66(93)82(9)57(33-44-21-19-22-47(70)32-44)69(96)79(6)40-60(87)84-31-20-28-56(84)64(91)77-55(68(95)83-29-17-12-18-30-83)36-58(85)73-41(2)61(88)75-53(63(90)74-52)34-45-37-71-50-26-15-13-23-48(45)50/h13-16,19,21-24,26-27,32,37-38,41-43,52-57,71-72H,10-12,17-18,20,25,28-31,33-36,39-40H2,1-9H3,(H,73,85)(H,74,90)(H,75,88)(H,76,89)(H,77,91)/t41-,42-,43-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKeyCFDONYDDRQBIER-MIRPRQNESA-N
MW1344.03 g/mol
LogP2.81
Rot. Bonds10

About (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone

(6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone (PubChem CID 155606002) has the molecular formula C69H91ClN14O12 and a molecular weight of 1344.03 g/mol. Its IUPAC name is (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone.

Molecular Properties

Compound Name(6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
PubChem CID155606002
Molecular FormulaC69H91ClN14O12
Molecular Weight1344.03 g/mol
Exact Mass1342.66
IUPAC Name(6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
SMILESCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C69H91ClN14O12/c1-10-11-25-52-62(89)76-54(35-46-38-72-51-27-16-14-24-49(46)51)67(94)81(8)42(3)65(92)78(5)39-59(86)80(7)43(4)66(93)82(9)57(33-44-21-19-22-47(70)32-44)69(96)79(6)40-60(87)84-31-20-28-56(84)64(91)77-55(68(95)83-29-17-12-18-30-83)36-58(85)73-41(2)61(88)75-53(63(90)74-52)34-45-37-71-50-26-15-13-23-48(45)50/h13-16,19,21-24,26-27,32,37-38,41-43,52-57,71-72H,10-12,17-18,20,25,28-31,33-36,39-40H2,1-9H3,(H,73,85)(H,74,90)(H,75,88)(H,76,89)(H,77,91)/t41-,42-,43-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKeyCFDONYDDRQBIER-MIRPRQNESA-N
XLogP2.81
TPSA319.25 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.03
LogP ≤ 52.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?
The IUPAC name of (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone (CID 155606002) is (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone.
What is the SMILES notation for (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?
The canonical SMILES for (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone is CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?
The InChIKey is CFDONYDDRQBIER-MIRPRQNESA-N. The full InChI is InChI=1S/C69H91ClN14O12/c1-10-11-25-52-62(89)76-54(35-46-38-72-51-27-16-14-24-49(46)51)67(94)81(8)42(3)65(92)78(5)39-59(86)80(7)43(4)66(93)82(9)57(33-44-21-19-22-47(70)32-44)69(96)79(6)40-60(87)84-31-20-28-56(84)64(91)77-55(68(95)83-29-17-12-18-30-83)36-58(85)73-41(2)61(88)75-53(63(90)74-52)34-45-37-71-50-26-15-13-23-48(45)50/h13-16,19,21-24,26-27,32,37-38,41-43,52-57,71-72H,10-12,17-18,20,25,28-31,33-36,39-40H2,1-9H3,(H,73,85)(H,74,90)(H,75,88)(H,76,89)(H,77,91)/t41-,42-,43-,52-,53-,54-,55-,56-,57-/m0/s1.
What are the key properties of (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?
(6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone has a molecular weight of 1344.03 g/mol, XLogP of 2.81, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,15S,18S,21S,24S,27S,31S,34S)-21-butyl-6-[(3-chlorophenyl)methyl]-18,24-bis(1H-indol-3-ylmethyl)-4,7,9,10,13,15,16,27-octamethyl-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone is sourced from PubChem (CID 155606002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).