(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid

C92H110N16O16 — CID 118700180

IUPAC(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCC3=CN2NN3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C23CC4CC(CC(O)(C4)C2)C3)C1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C92H110N16O16/c1-51(93-3)79(109)99-77(89-35-57-25-58(36-89)40-91(121,39-57)49-89)85(115)105-45-67-33-75(105)83(113)95-71(31-55-13-19-61-9-5-7-11-63(61)27-55)81(111)97-73(87(117)118)29-53-17-23-70(24-18-53)124-48-66-44-108(104-102-66)68-34-76(106(46-68)86(116)78(100-80(110)52(2)94-4)90-37-59-26-60(38-90)42-92(122,41-59)50-90)84(114)96-72(32-56-14-20-62-10-6-8-12-64(62)28-56)82(112)98-74(88(119)120)30-54-15-21-69(22-16-54)123-47-65-43-107(67)103-101-65/h5-24,27-28,43-44,51-52,57-60,67-68,71-78,93-94,101,103,121-122H,25-26,29-42,45-50H2,1-4H3,(H,95,113)(H,96,114)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,117,118)(H,119,120)/t51-,52-,57?,58?,59?,60?,67-,68-,71-,72-,73-,74-,75-,76-,77+,78+,89?,90?,91?,92?/m0/s1
InChIKeyHSMPMEDHYFHOHA-GKKBNUIDSA-N
MW1695.99 g/mol
LogP4.06
Rot. Bonds16

About (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid (PubChem CID 118700180) has the molecular formula C92H110N16O16 and a molecular weight of 1695.99 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid
PubChem CID118700180
Molecular FormulaC92H110N16O16
Molecular Weight1695.99 g/mol
Exact Mass1694.83
IUPAC Name(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCC3=CN2NN3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C23CC4CC(CC(O)(C4)C2)C3)C1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C92H110N16O16/c1-51(93-3)79(109)99-77(89-35-57-25-58(36-89)40-91(121,39-57)49-89)85(115)105-45-67-33-75(105)83(113)95-71(31-55-13-19-61-9-5-7-11-63(61)27-55)81(111)97-73(87(117)118)29-53-17-23-70(24-18-53)124-48-66-44-108(104-102-66)68-34-76(106(46-68)86(116)78(100-80(110)52(2)94-4)90-37-59-26-60(38-90)42-92(122,41-59)50-90)84(114)96-72(32-56-14-20-62-10-6-8-12-64(62)28-56)82(112)98-74(88(119)120)30-54-15-21-69(22-16-54)123-47-65-43-107(67)103-101-65/h5-24,27-28,43-44,51-52,57-60,67-68,71-78,93-94,101,103,121-122H,25-26,29-42,45-50H2,1-4H3,(H,95,113)(H,96,114)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,117,118)(H,119,120)/t51-,52-,57?,58?,59?,60?,67-,68-,71-,72-,73-,74-,75-,76-,77+,78+,89?,90?,91?,92?/m0/s1
InChIKeyHSMPMEDHYFHOHA-GKKBNUIDSA-N
XLogP4.06
TPSA430.81 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.99
LogP ≤ 54.06
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid?
The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid (CID 118700180) is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid.
What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid?
The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCC3=CN2NN3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C23CC4CC(CC(O)(C4)C2)C3)C1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid?
The InChIKey is HSMPMEDHYFHOHA-GKKBNUIDSA-N. The full InChI is InChI=1S/C92H110N16O16/c1-51(93-3)79(109)99-77(89-35-57-25-58(36-89)40-91(121,39-57)49-89)85(115)105-45-67-33-75(105)83(113)95-71(31-55-13-19-61-9-5-7-11-63(61)27-55)81(111)97-73(87(117)118)29-53-17-23-70(24-18-53)124-48-66-44-108(104-102-66)68-34-76(106(46-68)86(116)78(100-80(110)52(2)94-4)90-37-59-26-60(38-90)42-92(122,41-59)50-90)84(114)96-72(32-56-14-20-62-10-6-8-12-64(62)28-56)82(112)98-74(88(119)120)30-54-15-21-69(22-16-54)123-47-65-43-107(67)103-101-65/h5-24,27-28,43-44,51-52,57-60,67-68,71-78,93-94,101,103,121-122H,25-26,29-42,45-50H2,1-4H3,(H,95,113)(H,96,114)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,117,118)(H,119,120)/t51-,52-,57?,58?,59?,60?,67-,68-,71-,72-,73-,74-,75-,76-,77+,78+,89?,90?,91?,92?/m0/s1.
What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid?
(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid has a molecular weight of 1695.99 g/mol, XLogP of 4.06, 16 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid is sourced from PubChem (CID 118700180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).