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

C77H121N23O15 — CID 24891293

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

(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone (PubChem CID 24891293) has the molecular formula C77H121N23O15 and a molecular weight of 1608.96 g/mol. Its IUPAC name is (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone.

Molecular Properties

• Compound Name: (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
• PubChem CID: 24891293
• Molecular Formula: C77H121N23O15
• Molecular Weight: 1608.96 g/mol
• Exact Mass: 1607.94
• IUPAC Name: (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
• 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](C(C)N)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](CCCCN)NC1=O
• InChI: InChI=1S/C77H121N23O15/c1-10-37(2)57-70(108)89-51(25-15-17-29-78)65(103)88-52(26-16-18-30-79)66(104)93-60(40(5)82)73(111)96-59(39(4)81)72(110)90-54(34-46-36-86-50-24-14-12-22-48(46)50)68(106)94-61(41(6)83)74(112)95-58(38(3)80)71(109)87-43(8)64(102)97-62(42(7)84)77(115)100-32-20-28-56(100)76(114)99-31-19-27-55(99)69(107)98-63(44(9)101)75(113)91-53(67(105)92-57)33-45-35-85-49-23-13-11-21-47(45)49/h11-14,21-24,35-44,51-63,85-86,101H,10,15-20,25-34,78-84H2,1-9H3,(H,87,109)(H,88,103)(H,89,108)(H,90,110)(H,91,113)(H,92,105)(H,93,104)(H,94,106)(H,95,112)(H,96,111)(H,97,102)(H,98,107)/t37-,38?,39?,40?,41?,42?,43-,44+,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: GWZPMFHXRPCNCP-YDETYZHGSA-N
• XLogP: -5.31
• TPSA: 623.77 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.96
LogP ≤ 5	-5.31
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 (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone?

The IUPAC name of (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone (CID 24891293) is (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone.

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

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

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

The InChIKey is GWZPMFHXRPCNCP-YDETYZHGSA-N. The full InChI is InChI=1S/C77H121N23O15/c1-10-37(2)57-70(108)89-51(25-15-17-29-78)65(103)88-52(26-16-18-30-79)66(104)93-60(40(5)82)73(111)96-59(39(4)81)72(110)90-54(34-46-36-86-50-24-14-12-22-48(46)50)68(106)94-61(41(6)83)74(112)95-58(38(3)80)71(109)87-43(8)64(102)97-62(42(7)84)77(115)100-32-20-28-56(100)76(114)99-31-19-27-55(99)69(107)98-63(44(9)101)75(113)91-53(67(105)92-57)33-45-35-85-49-23-13-11-21-47(45)49/h11-14,21-24,35-44,51-63,85-86,101H,10,15-20,25-34,78-84H2,1-9H3,(H,87,109)(H,88,103)(H,89,108)(H,90,110)(H,91,113)(H,92,105)(H,93,104)(H,94,106)(H,95,112)(H,96,111)(H,97,102)(H,98,107)/t37-,38?,39?,40?,41?,42?,43-,44+,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-/m0/s1.

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

(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone has a molecular weight of 1608.96 g/mol, XLogP of -5.31, 20 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone is sourced from PubChem (CID 24891293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).