(6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone

C70H86F3N13O13 — CID 166740058

About (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone

(6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone (PubChem CID 166740058) has the molecular formula C70H86F3N13O13 and a molecular weight of 1374.53 g/mol. Its IUPAC name is (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone.

Molecular Properties

• Compound Name: (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone
• PubChem CID: 166740058
• Molecular Formula: C70H86F3N13O13
• Molecular Weight: 1374.53 g/mol
• Exact Mass: 1373.64
• IUPAC Name: (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCNC(=O)COc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C70H86F3N13O13/c1-39-62(90)81-55(30-43-35-77-52-21-15-45(71)32-50(43)52)64(92)82-57(31-44-36-78-53-22-16-46(72)33-51(44)53)67(95)85-37-47(73)34-58(85)65(93)84-61(40(2)87)66(94)83-56(29-42-13-17-48(98-4)18-14-42)68(96)86-28-8-24-70(86,3)69(97)76-27-23-41-11-19-49(20-12-41)99-38-60(89)75-26-7-10-59(88)80-54(63(91)79-39)9-5-6-25-74/h11-22,32-33,35-36,39-40,47,54-58,61,77-78,87H,5-10,23-31,34,37-38,74H2,1-4H3,(H,75,89)(H,76,97)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,93)/t39-,40-,47+,54+,55+,56+,57+,58+,61+,70+/m1/s1
• InChIKey: UXZOLRDUQCFPJX-FAQXCJJJSA-N
• XLogP: 2.37
• TPSA: 369.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.53
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone?

The IUPAC name of (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone (CID 166740058) is (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone.

What is the SMILES notation for (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone?

The canonical SMILES for (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCNC(=O)COc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone?

The InChIKey is UXZOLRDUQCFPJX-FAQXCJJJSA-N. The full InChI is InChI=1S/C70H86F3N13O13/c1-39-62(90)81-55(30-43-35-77-52-21-15-45(71)32-50(43)52)64(92)82-57(31-44-36-78-53-22-16-46(72)33-51(44)53)67(95)85-37-47(73)34-58(85)65(93)84-61(40(2)87)66(94)83-56(29-42-13-17-48(98-4)18-14-42)68(96)86-28-8-24-70(86,3)69(97)76-27-23-41-11-19-49(20-12-41)99-38-60(89)75-26-7-10-59(88)80-54(63(91)79-39)9-5-6-25-74/h11-22,32-33,35-36,39-40,47,54-58,61,77-78,87H,5-10,23-31,34,37-38,74H2,1-4H3,(H,75,89)(H,76,97)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,93)/t39-,40-,47+,54+,55+,56+,57+,58+,61+,70+/m1/s1.

What are the key properties of (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone?

(6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone has a molecular weight of 1374.53 g/mol, XLogP of 2.37, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone is sourced from PubChem (CID 166740058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).