(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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

C79H99N15O16S — CID 164615881

IUPAC(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=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)NC1=O
InChIInChI=1S/C79H99N15O16S/c1-8-44(4)68-76(106)88-60(38-52-15-14-32-110-52)72(102)86-59(36-48-39-82-55-18-11-9-16-53(48)55)71(101)90-63(69(81)99)41-111-42-67(98)84-61(34-46-21-25-50(95)26-22-46)77(107)92(6)45(5)70(100)85-57(29-30-66(80)97)79(109)94-31-13-20-64(94)74(104)89-62(35-47-23-27-51(96)28-24-47)78(108)93(7)65(37-49-40-83-56-19-12-10-17-54(49)56)75(105)87-58(33-43(2)3)73(103)91-68/h9-12,14-19,21-28,32,39-40,43-45,57-65,68,82-83,95-96H,8,13,20,29-31,33-38,41-42H2,1-7H3,(H2,80,97)(H2,81,99)(H,84,98)(H,85,100)(H,86,102)(H,87,105)(H,88,106)(H,89,104)(H,90,101)(H,91,103)/t44-,45-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
InChIKeyCUUZFTQJBQZOTF-ROYSTZOASA-N
MW1546.82 g/mol
LogP2.30
Rot. Bonds18

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 164615881) has the molecular formula C79H99N15O16S and a molecular weight of 1546.82 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 CID164615881
Molecular FormulaC79H99N15O16S
Molecular Weight1546.82 g/mol
Exact Mass1545.71
IUPAC Name(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=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)NC1=O
InChIInChI=1S/C79H99N15O16S/c1-8-44(4)68-76(106)88-60(38-52-15-14-32-110-52)72(102)86-59(36-48-39-82-55-18-11-9-16-53(48)55)71(101)90-63(69(81)99)41-111-42-67(98)84-61(34-46-21-25-50(95)26-22-46)77(107)92(6)45(5)70(100)85-57(29-30-66(80)97)79(109)94-31-13-20-64(94)74(104)89-62(35-47-23-27-51(96)28-24-47)78(108)93(7)65(37-49-40-83-56-19-12-10-17-54(49)56)75(105)87-58(33-43(2)3)73(103)91-68/h9-12,14-19,21-28,32,39-40,43-45,57-65,68,82-83,95-96H,8,13,20,29-31,33-38,41-42H2,1-7H3,(H2,80,97)(H2,81,99)(H,84,98)(H,85,100)(H,86,102)(H,87,105)(H,88,106)(H,89,104)(H,90,101)(H,91,103)/t44-,45-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
InChIKeyCUUZFTQJBQZOTF-ROYSTZOASA-N
XLogP2.30
TPSA465.09 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.82
LogP ≤ 52.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Analyze (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 164615881) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=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)NC1=O.
What is the InChIKey of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 CUUZFTQJBQZOTF-ROYSTZOASA-N. The full InChI is InChI=1S/C79H99N15O16S/c1-8-44(4)68-76(106)88-60(38-52-15-14-32-110-52)72(102)86-59(36-48-39-82-55-18-11-9-16-53(48)55)71(101)90-63(69(81)99)41-111-42-67(98)84-61(34-46-21-25-50(95)26-22-46)77(107)92(6)45(5)70(100)85-57(29-30-66(80)97)79(109)94-31-13-20-64(94)74(104)89-62(35-47-23-27-51(96)28-24-47)78(108)93(7)65(37-49-40-83-56-19-12-10-17-54(49)56)75(105)87-58(33-43(2)3)73(103)91-68/h9-12,14-19,21-28,32,39-40,43-45,57-65,68,82-83,95-96H,8,13,20,29-31,33-38,41-42H2,1-7H3,(H2,80,97)(H2,81,99)(H,84,98)(H,85,100)(H,86,102)(H,87,105)(H,88,106)(H,89,104)(H,90,101)(H,91,103)/t44-,45-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1.
What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 1546.82 g/mol, XLogP of 2.30, 18 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7,31-trimethyl-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 164615881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).