3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide

C77H117N23O17 — CID 24891298

About 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide

3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide (PubChem CID 24891298) has the molecular formula C77H117N23O17 and a molecular weight of 1636.93 g/mol. Its IUPAC name is 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide
• PubChem CID: 24891298
• Molecular Formula: C77H117N23O17
• Molecular Weight: 1636.93 g/mol
• Exact Mass: 1635.90
• IUPAC Name: 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)N)NC(=O)[C@H](C(C)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)N)NC(=O)[C@H](C(C)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C77H117N23O17/c1-9-36(2)58-70(110)89-50(25-27-56(83)102)65(105)88-49(22-14-15-29-78)66(106)94-61(39(5)81)73(113)97-60(38(4)80)72(112)91-53(33-44-35-86-48-21-13-11-19-46(44)48)68(108)95-62(40(6)82)74(114)96-59(37(3)79)71(111)87-41(7)64(104)90-51(26-28-57(84)103)76(116)100-31-17-24-55(100)77(117)99-30-16-23-54(99)69(109)98-63(42(8)101)75(115)92-52(67(107)93-58)32-43-34-85-47-20-12-10-18-45(43)47/h10-13,18-21,34-42,49-55,58-63,85-86,101H,9,14-17,22-33,78-82H2,1-8H3,(H2,83,102)(H2,84,103)(H,87,111)(H,88,105)(H,89,110)(H,90,104)(H,91,112)(H,92,115)(H,93,107)(H,94,106)(H,95,108)(H,96,114)(H,97,113)(H,98,109)/t36-,37?,38?,39?,40?,41-,42+,49-,50-,51-,52-,53-,54-,55+,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: DHWNWYADJHXCNR-KYPMTALBSA-N
• XLogP: -6.26
• TPSA: 657.91 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.93
LogP ≤ 5	-6.26
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide?

The IUPAC name of 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide (CID 24891298) is 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide.

What is the SMILES notation for 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide?

The canonical SMILES for 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)N)NC(=O)[C@H](C(C)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)N)NC(=O)[C@H](C(C)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide?

The InChIKey is DHWNWYADJHXCNR-KYPMTALBSA-N. The full InChI is InChI=1S/C77H117N23O17/c1-9-36(2)58-70(110)89-50(25-27-56(83)102)65(105)88-49(22-14-15-29-78)66(106)94-61(39(5)81)73(113)97-60(38(4)80)72(112)91-53(33-44-35-86-48-21-13-11-19-46(44)48)68(108)95-62(40(6)82)74(114)96-59(37(3)79)71(111)87-41(7)64(104)90-51(26-28-57(84)103)76(116)100-31-17-24-55(100)77(117)99-30-16-23-54(99)69(109)98-63(42(8)101)75(115)92-52(67(107)93-58)32-43-34-85-47-20-12-10-18-45(43)47/h10-13,18-21,34-42,49-55,58-63,85-86,101H,9,14-17,22-33,78-82H2,1-8H3,(H2,83,102)(H2,84,103)(H,87,111)(H,88,105)(H,89,110)(H,90,104)(H,91,112)(H,92,115)(H,93,107)(H,94,106)(H,95,108)(H,96,114)(H,97,113)(H,98,109)/t36-,37?,38?,39?,40?,41-,42+,49-,50-,51-,52-,53-,54-,55+,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide?

3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide has a molecular weight of 1636.93 g/mol, XLogP of -6.26, 21 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-15,18,24,27-tetrakis(1-aminoethyl)-9-(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-33-yl]propanamide is sourced from PubChem (CID 24891298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).