(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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

C76H119N23O16 — CID 24891297

About (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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 24891297) has the molecular formula C76H119N23O16 and a molecular weight of 1610.93 g/mol. Its IUPAC name is (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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: 24891297
• Molecular Formula: C76H119N23O16
• Molecular Weight: 1610.93 g/mol
• Exact Mass: 1609.92
• IUPAC Name: (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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](CCO)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](C(C)N)NC1=O
• InChI: InChI=1S/C76H119N23O16/c1-10-35(2)55-68(107)93-56(36(3)78)69(108)86-49(23-15-16-27-77)63(102)91-59(39(6)81)72(111)95-58(38(5)80)71(110)88-52(32-44-34-85-48-22-14-12-20-46(44)48)66(105)92-60(40(7)82)73(112)94-57(37(4)79)70(109)87-50(26-30-100)64(103)96-61(41(8)83)76(115)99-29-18-25-54(99)75(114)98-28-17-24-53(98)67(106)97-62(42(9)101)74(113)89-51(65(104)90-55)31-43-33-84-47-21-13-11-19-45(43)47/h11-14,19-22,33-42,49-62,84-85,100-101H,10,15-18,23-32,77-83H2,1-9H3,(H,86,108)(H,87,109)(H,88,110)(H,89,113)(H,90,104)(H,91,102)(H,92,105)(H,93,107)(H,94,112)(H,95,111)(H,96,103)(H,97,106)/t35-,36?,37?,38?,39?,40?,41?,42+,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
• InChIKey: SSXSLVITLSMFKO-QIZQZLTESA-N
• XLogP: -6.73
• TPSA: 644.00 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.93
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	23

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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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 24891297) is (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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](CCO)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](C(C)N)NC1=O.

What is the InChIKey of (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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 SSXSLVITLSMFKO-QIZQZLTESA-N. The full InChI is InChI=1S/C76H119N23O16/c1-10-35(2)55-68(107)93-56(36(3)78)69(108)86-49(23-15-16-27-77)63(102)91-59(39(6)81)72(111)95-58(38(5)80)71(110)88-52(32-44-34-85-48-22-14-12-20-46(44)48)66(105)92-60(40(7)82)73(112)94-57(37(4)79)70(109)87-50(26-30-100)64(103)96-61(41(8)83)76(115)99-29-18-25-54(99)75(114)98-28-17-24-53(98)67(106)97-62(42(9)101)74(113)89-51(65(104)90-55)31-43-33-84-47-21-13-11-19-45(43)47/h11-14,19-22,33-42,49-62,84-85,100-101H,10,15-18,23-32,77-83H2,1-9H3,(H,86,108)(H,87,109)(H,88,110)(H,89,113)(H,90,104)(H,91,102)(H,92,105)(H,93,107)(H,94,112)(H,95,111)(H,96,103)(H,97,106)/t35-,36?,37?,38?,39?,40?,41?,42+,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1.

What are the key properties of (3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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 1610.93 g/mol, XLogP of -6.73, 19 rotatable bonds, 23 hydrogen bond donors, and 23 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-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-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 24891297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).