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

C80H102N14O15S — CID 164609900

IUPAC(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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
SMILESCC[C@H](C)[C@@H]1NC(=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)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/C80H102N14O15S/c1-9-46(6)69-78(106)90-64(39-54-16-15-33-109-54)75(103)88-63(38-51-41-83-58-20-13-11-18-56(51)58)74(102)91-66(70(81)98)42-110-43-68(97)84-65(36-49-25-29-53(96)30-26-49)79(107)93(8)47(7)71(99)85-59(31-22-44(2)3)80(108)94-32-14-21-67(94)77(105)89-61(35-48-23-27-52(95)28-24-48)72(100)87-62(37-50-40-82-57-19-12-10-17-55(50)57)73(101)86-60(34-45(4)5)76(104)92-69/h10-13,15-20,23-30,33,40-41,44-47,59-67,69,82-83,95-96H,9,14,21-22,31-32,34-39,42-43H2,1-8H3,(H2,81,98)(H,84,97)(H,85,99)(H,86,101)(H,87,100)(H,88,103)(H,89,105)(H,90,106)(H,91,102)(H,92,104)/t46-,47-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1
InChIKeyITGOUUNHNXGJLC-CDSGRBAMSA-N
MW1531.85 g/mol
LogP4.13
Rot. Bonds18

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 164609900) has the molecular formula C80H102N14O15S and a molecular weight of 1531.85 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 CID164609900
Molecular FormulaC80H102N14O15S
Molecular Weight1531.85 g/mol
Exact Mass1530.74
IUPAC Name(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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
SMILESCC[C@H](C)[C@@H]1NC(=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)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/C80H102N14O15S/c1-9-46(6)69-78(106)90-64(39-54-16-15-33-109-54)75(103)88-63(38-51-41-83-58-20-13-11-18-56(51)58)74(102)91-66(70(81)98)42-110-43-68(97)84-65(36-49-25-29-53(96)30-26-49)79(107)93(8)47(7)71(99)85-59(31-22-44(2)3)80(108)94-32-14-21-67(94)77(105)89-61(35-48-23-27-52(95)28-24-48)72(100)87-62(37-50-40-82-57-19-12-10-17-55(50)57)73(101)86-60(34-45(4)5)76(104)92-69/h10-13,15-20,23-30,33,40-41,44-47,59-67,69,82-83,95-96H,9,14,21-22,31-32,34-39,42-43H2,1-8H3,(H2,81,98)(H,84,97)(H,85,99)(H,86,101)(H,87,100)(H,88,103)(H,89,105)(H,90,106)(H,91,102)(H,92,104)/t46-,47-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1
InChIKeyITGOUUNHNXGJLC-CDSGRBAMSA-N
XLogP4.13
TPSA430.79 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.85
LogP ≤ 54.13
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Analyze (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 164609900) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 CC[C@H](C)[C@@H]1NC(=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)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)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 ITGOUUNHNXGJLC-CDSGRBAMSA-N. The full InChI is InChI=1S/C80H102N14O15S/c1-9-46(6)69-78(106)90-64(39-54-16-15-33-109-54)75(103)88-63(38-51-41-83-58-20-13-11-18-56(51)58)74(102)91-66(70(81)98)42-110-43-68(97)84-65(36-49-25-29-53(96)30-26-49)79(107)93(8)47(7)71(99)85-59(31-22-44(2)3)80(108)94-32-14-21-67(94)77(105)89-61(35-48-23-27-52(95)28-24-48)72(100)87-62(37-50-40-82-57-19-12-10-17-55(50)57)73(101)86-60(34-45(4)5)76(104)92-69/h10-13,15-20,23-30,33,40-41,44-47,59-67,69,82-83,95-96H,9,14,21-22,31-32,34-39,42-43H2,1-8H3,(H2,81,98)(H,84,97)(H,85,99)(H,86,101)(H,87,100)(H,88,103)(H,89,105)(H,90,106)(H,91,102)(H,92,104)/t46-,47-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1.
What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,36S)-24-[(2S)-butan-2-yl]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 1531.85 g/mol, XLogP of 4.13, 18 rotatable bonds, 14 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]-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-6,7-dimethyl-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 164609900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).