(12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid

C91H116N16O18 — CID 118429212

About (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid

(12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid (PubChem CID 118429212) has the molecular formula C91H116N16O18 and a molecular weight of 1722.02 g/mol. Its IUPAC name is (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid
• PubChem CID: 118429212
• Molecular Formula: C91H116N16O18
• Molecular Weight: 1722.02 g/mol
• Exact Mass: 1720.87
• IUPAC Name: (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid
• SMILES: CCCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCc2cn(nn2)C2CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCc2cn1nn2
• InChI: InChI=1S/C91H116N16O18/c1-19-41-105(83(115)74(89(7,8)9)97-76(109)54(3)103(17)87(120)125-91(13,14)15)81-80(113)93-68(48-58-29-35-60-25-21-23-27-62(60)44-58)77(110)94-69(84(116)117)45-55-30-36-65(37-31-55)122-51-63-49-106(100-98-63)71-40-42-104(82(114)73(88(4,5)6)96-75(108)53(2)102(16)86(119)124-90(10,11)12)72(71)79(112)92-67(47-57-28-34-59-24-20-22-26-61(59)43-57)78(111)95-70(85(118)121-18)46-56-32-38-66(39-33-56)123-52-64-50-107(81)101-99-64/h20-39,43-44,49-50,53-54,67-74,81H,19,40-42,45-48,51-52H2,1-18H3,(H,92,112)(H,93,113)(H,94,110)(H,95,111)(H,96,108)(H,97,109)(H,116,117)/t53-,54-,67-,68-,69-,70-,71?,72-,73+,74+,81-/m0/s1
• InChIKey: UYVLSCULFYGYLB-POZWMSBVSA-N
• XLogP: 8.27
• TPSA: 417.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.02
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid?

The IUPAC name of (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid (CID 118429212) is (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid.

What is the SMILES notation for (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid?

The canonical SMILES for (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid is CCCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCc2cn(nn2)C2CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCc2cn1nn2.

What is the InChIKey of (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid?

The InChIKey is UYVLSCULFYGYLB-POZWMSBVSA-N. The full InChI is InChI=1S/C91H116N16O18/c1-19-41-105(83(115)74(89(7,8)9)97-76(109)54(3)103(17)87(120)125-91(13,14)15)81-80(113)93-68(48-58-29-35-60-25-21-23-27-62(60)44-58)77(110)94-69(84(116)117)45-55-30-36-65(37-31-55)122-51-63-49-106(100-98-63)71-40-42-104(82(114)73(88(4,5)6)96-75(108)53(2)102(16)86(119)124-90(10,11)12)72(71)79(112)92-67(47-57-28-34-59-24-20-22-26-61(59)43-57)78(111)95-70(85(118)121-18)46-56-32-38-66(39-33-56)123-52-64-50-107(81)101-99-64/h20-39,43-44,49-50,53-54,67-74,81H,19,40-42,45-48,51-52H2,1-18H3,(H,92,112)(H,93,113)(H,94,110)(H,95,111)(H,96,108)(H,97,109)(H,116,117)/t53-,54-,67-,68-,69-,70-,71?,72-,73+,74+,81-/m0/s1.

What are the key properties of (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid?

(12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid has a molecular weight of 1722.02 g/mol, XLogP of 8.27, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-18-methoxycarbonyl-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-36-carboxylic acid is sourced from PubChem (CID 118429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).