(6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C85H120N22O20S — CID 134213657

About (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 134213657) has the molecular formula C85H120N22O20S and a molecular weight of 1802.10 g/mol. Its IUPAC name is (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 134213657
• Molecular Formula: C85H120N22O20S
• Molecular Weight: 1802.10 g/mol
• Exact Mass: 1800.88
• IUPAC Name: (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C85H120N22O20S/c1-9-10-23-67-84(127)104(7)47(5)71(114)95-56(22-15-30-90-85(88)89)74(117)102-64(73(116)93-40-69(87)112)43-128-44-70(113)94-59(34-48-26-28-51(110)29-27-48)80(123)103(6)46(4)72(115)97-61(37-68(86)111)83(126)107-32-17-25-66(107)79(122)101-63(42-109)77(120)98-58(33-45(2)3)82(125)106-31-16-24-65(106)78(121)96-57(35-49-38-91-54-20-13-11-18-52(49)54)75(118)100-62(41-108)76(119)99-60(81(124)105(67)8)36-50-39-92-55-21-14-12-19-53(50)55/h11-14,18-21,26-29,38-39,45-47,56-67,91-92,108-110H,9-10,15-17,22-25,30-37,40-44H2,1-8H3,(H2,86,111)(H2,87,112)(H,93,116)(H,94,113)(H,95,114)(H,96,121)(H,97,115)(H,98,120)(H,99,119)(H,100,118)(H,101,122)(H,102,117)(H4,88,89,90)/t46-,47-,56-,57-,58?,59-,60-,61-,62-,63-,64?,65-,66-,67-/m0/s1
• InChIKey: SEKWFEFMHXMTDC-KLOOXOPXSA-N
• XLogP: -4.04
• TPSA: 632.90 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.10
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 134213657) is (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is SEKWFEFMHXMTDC-KLOOXOPXSA-N. The full InChI is InChI=1S/C85H120N22O20S/c1-9-10-23-67-84(127)104(7)47(5)71(114)95-56(22-15-30-90-85(88)89)74(117)102-64(73(116)93-40-69(87)112)43-128-44-70(113)94-59(34-48-26-28-51(110)29-27-48)80(123)103(6)46(4)72(115)97-61(37-68(86)111)83(126)107-32-17-25-66(107)79(122)101-63(42-109)77(120)98-58(33-45(2)3)82(125)106-31-16-24-65(106)78(121)96-57(35-49-38-91-54-20-13-11-18-52(49)54)75(118)100-62(41-108)76(119)99-60(81(124)105(67)8)36-50-39-92-55-21-14-12-19-53(50)55/h11-14,18-21,26-29,38-39,45-47,56-67,91-92,108-110H,9-10,15-17,22-25,30-37,40-44H2,1-8H3,(H2,86,111)(H2,87,112)(H,93,116)(H,94,113)(H,95,114)(H,96,121)(H,97,115)(H,98,120)(H,99,119)(H,100,118)(H,101,122)(H,102,117)(H4,88,89,90)/t46-,47-,56-,57-,58?,59-,60-,61-,62-,63-,64?,65-,66-,67-/m0/s1.

What are the key properties of (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1802.10 g/mol, XLogP of -4.04, 22 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 134213657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).