(4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide

C83H113N13O16S2 — CID 167624190

About (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide

(4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide (PubChem CID 167624190) has the molecular formula C83H113N13O16S2 and a molecular weight of 1613.03 g/mol. Its IUPAC name is (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide
• PubChem CID: 167624190
• Molecular Formula: C83H113N13O16S2
• Molecular Weight: 1613.03 g/mol
• Exact Mass: 1611.79
• IUPAC Name: (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide
• SMILES: CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@@H]([C@@H](C)O)CC(=O)C2CCCCNC(=O)CCC(NC1=O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(N)=O)CSCc1cccc(c1)CSCCC(=O)N[C@@H](C(C)(C)C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N2
• InChI: InChI=1S/C83H113N13O16S2/c1-8-16-61-77(107)90-62-31-32-68(102)85-34-13-12-22-60(66(100)42-59(48(3)97)76(106)91-64(79(109)89-61)40-56-43-87-74-58(56)21-15-35-86-74)88-75(105)55(38-50-27-29-57(99)30-28-50)41-67(101)72(83(5,6)7)94-69(103)33-36-113-44-52-17-14-18-53(37-52)45-114-46-65(73(84)104)93-81(111)70(49(4)98)95-82(112)71(54-19-10-9-11-20-54)96-80(110)63(92-78(62)108)39-51-25-23-47(2)24-26-51/h14-15,17-18,21,23-30,35,37,43,48-49,54-55,59-65,70-72,97-99H,8-13,16,19-20,22,31-34,36,38-42,44-46H2,1-7H3,(H2,84,104)(H,85,102)(H,86,87)(H,88,105)(H,89,109)(H,90,107)(H,91,106)(H,92,108)(H,93,111)(H,94,103)(H,95,112)(H,96,110)/t48-,49-,55-,59-,60?,61+,62?,63+,64+,65-,70+,71+,72-/m1/s1
• InChIKey: MVZGCUPEZFWVJP-LXKAWGQJSA-N
• XLogP: 4.44
• TPSA: 457.60 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.03
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide?

The IUPAC name of (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide (CID 167624190) is (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide.

What is the SMILES notation for (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide?

The canonical SMILES for (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide is CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@@H]([C@@H](C)O)CC(=O)C2CCCCNC(=O)CCC(NC1=O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(N)=O)CSCc1cccc(c1)CSCCC(=O)N[C@@H](C(C)(C)C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N2.

What is the InChIKey of (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide?

The InChIKey is MVZGCUPEZFWVJP-LXKAWGQJSA-N. The full InChI is InChI=1S/C83H113N13O16S2/c1-8-16-61-77(107)90-62-31-32-68(102)85-34-13-12-22-60(66(100)42-59(48(3)97)76(106)91-64(79(109)89-61)40-56-43-87-74-58(56)21-15-35-86-74)88-75(105)55(38-50-27-29-57(99)30-28-50)41-67(101)72(83(5,6)7)94-69(103)33-36-113-44-52-17-14-18-53(37-52)45-114-46-65(73(84)104)93-81(111)70(49(4)98)95-82(112)71(54-19-10-9-11-20-54)96-80(110)63(92-78(62)108)39-51-25-23-47(2)24-26-51/h14-15,17-18,21,23-30,35,37,43,48-49,54-55,59-65,70-72,97-99H,8-13,16,19-20,22,31-34,36,38-42,44-46H2,1-7H3,(H2,84,104)(H,85,102)(H,86,87)(H,88,105)(H,89,109)(H,90,107)(H,91,106)(H,92,108)(H,93,111)(H,94,103)(H,95,112)(H,96,110)/t48-,49-,55-,59-,60?,61+,62?,63+,64+,65-,70+,71+,72-/m1/s1.

What are the key properties of (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide?

(4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide has a molecular weight of 1613.03 g/mol, XLogP of 4.44, 12 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,22S,25S,28S,31S,37S,40S,43R)-7-tert-butyl-28-cyclohexyl-25,43-bis[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-31-[(4-methylphenyl)methyl]-3,6,9,24,27,30,33,36,39,42,45,51-dodecaoxo-37-propyl-40-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-12,20-dithia-2,8,23,26,29,32,35,38,41,50-decazatricyclo[32.11.8.114,18]tetrapentaconta-14(54),15,17-triene-22-carboxamide is sourced from PubChem (CID 167624190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).