(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide

C82H106N14O15S — CID 164617317

IUPAC(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide
SMILESCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(C)C)NC1=O
InChIInChI=1S/C82H106N14O15S/c1-8-10-20-60-73(101)88-61(33-24-46(3)4)82(110)96-34-15-23-69(96)80(108)92-64(38-50-27-31-54(98)32-28-50)75(103)90-65(39-51-42-84-58-21-13-11-18-56(51)58)76(104)89-62(36-47(5)6)79(107)95-71(48(7)9-2)81(109)93-67(41-55-17-16-35-111-55)78(106)91-66(40-52-43-85-59-22-14-12-19-57(52)59)77(105)94-68(72(83)100)44-112-45-70(99)86-63(74(102)87-60)37-49-25-29-53(97)30-26-49/h11-14,16-19,21-22,25-32,35,42-43,46-48,60-69,71,84-85,97-98H,8-10,15,20,23-24,33-34,36-41,44-45H2,1-7H3,(H2,83,100)(H,86,99)(H,87,102)(H,88,101)(H,89,104)(H,90,103)(H,91,106)(H,92,108)(H,93,109)(H,94,105)(H,95,107)/t48-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-/m0/s1
InChIKeyALOPFKCZXACEJT-CRJLRRAZSA-N
MW1559.90 g/mol
LogP4.96
Rot. Bonds21

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide (PubChem CID 164617317) has the molecular formula C82H106N14O15S and a molecular weight of 1559.90 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide
PubChem CID164617317
Molecular FormulaC82H106N14O15S
Molecular Weight1559.90 g/mol
Exact Mass1558.77
IUPAC Name(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide
SMILESCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(C)C)NC1=O
InChIInChI=1S/C82H106N14O15S/c1-8-10-20-60-73(101)88-61(33-24-46(3)4)82(110)96-34-15-23-69(96)80(108)92-64(38-50-27-31-54(98)32-28-50)75(103)90-65(39-51-42-84-58-21-13-11-18-56(51)58)76(104)89-62(36-47(5)6)79(107)95-71(48(7)9-2)81(109)93-67(41-55-17-16-35-111-55)78(106)91-66(40-52-43-85-59-22-14-12-19-57(52)59)77(105)94-68(72(83)100)44-112-45-70(99)86-63(74(102)87-60)37-49-25-29-53(97)30-26-49/h11-14,16-19,21-22,25-32,35,42-43,46-48,60-69,71,84-85,97-98H,8-10,15,20,23-24,33-34,36-41,44-45H2,1-7H3,(H2,83,100)(H,86,99)(H,87,102)(H,88,101)(H,89,104)(H,90,103)(H,91,106)(H,92,108)(H,93,109)(H,94,105)(H,95,107)/t48-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-/m0/s1
InChIKeyALOPFKCZXACEJT-CRJLRRAZSA-N
XLogP4.96
TPSA439.58 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.90
LogP ≤ 54.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Analyze (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide (CID 164617317) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide.
What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide is CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
The InChIKey is ALOPFKCZXACEJT-CRJLRRAZSA-N. The full InChI is InChI=1S/C82H106N14O15S/c1-8-10-20-60-73(101)88-61(33-24-46(3)4)82(110)96-34-15-23-69(96)80(108)92-64(38-50-27-31-54(98)32-28-50)75(103)90-65(39-51-42-84-58-21-13-11-18-56(51)58)76(104)89-62(36-47(5)6)79(107)95-71(48(7)9-2)81(109)93-67(41-55-17-16-35-111-55)78(106)91-66(40-52-43-85-59-22-14-12-19-57(52)59)77(105)94-68(72(83)100)44-112-45-70(99)86-63(74(102)87-60)37-49-25-29-53(97)30-26-49/h11-14,16-19,21-22,25-32,35,42-43,46-48,60-69,71,84-85,97-98H,8-10,15,20,23-24,33-34,36-41,44-45H2,1-7H3,(H2,83,100)(H,86,99)(H,87,102)(H,88,101)(H,89,104)(H,90,103)(H,91,106)(H,92,108)(H,93,109)(H,94,105)(H,95,107)/t48-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-/m0/s1.
What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide has a molecular weight of 1559.90 g/mol, XLogP of 4.96, 21 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-3-(3-methylbutyl)-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide is sourced from PubChem (CID 164617317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).