(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide

C72H88F3N15O14 — CID 166611819

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
SMILESCOc1ccc(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)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H88F3N15O14/c1-37-63(95)84-55(27-43-34-78-51-20-16-45(73)29-49(43)51)65(97)85-58(28-44-35-79-52-21-17-46(74)30-50(44)52)69(101)89-36-47(75)31-59(89)67(99)88-61(38(2)91)68(100)86-57(26-41-14-18-48(104-5)19-15-41)70(102)90-24-8-22-72(90,4)71(103)87-54(62(77)94)25-40-10-12-42(13-11-40)33-80-60(93)32-56(82-39(3)92)66(98)83-53(64(96)81-37)9-6-7-23-76/h10-21,29-30,34-35,37-38,47,53-59,61,78-79,91H,6-9,22-28,31-33,36,76H2,1-5H3,(H2,77,94)(H,80,93)(H,81,96)(H,82,92)(H,83,98)(H,84,95)(H,85,97)(H,86,100)(H,87,103)(H,88,99)/t37-,38-,47+,53+,54+,55+,56+,57+,58+,59+,61+,72+/m1/s1
InChIKeyFVSGRCFFDUJBSM-POWWIPJOSA-N
MW1444.58 g/mol
LogP0.46
Rot. Bonds14

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (PubChem CID 166611819) has the molecular formula C72H88F3N15O14 and a molecular weight of 1444.58 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
PubChem CID166611819
Molecular FormulaC72H88F3N15O14
Molecular Weight1444.58 g/mol
Exact Mass1443.66
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
SMILESCOc1ccc(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)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H88F3N15O14/c1-37-63(95)84-55(27-43-34-78-51-20-16-45(73)29-49(43)51)65(97)85-58(28-44-35-79-52-21-17-46(74)30-50(44)52)69(101)89-36-47(75)31-59(89)67(99)88-61(38(2)91)68(100)86-57(26-41-14-18-48(104-5)19-15-41)70(102)90-24-8-22-72(90,4)71(103)87-54(62(77)94)25-40-10-12-42(13-11-40)33-80-60(93)32-56(82-39(3)92)66(98)83-53(64(96)81-37)9-6-7-23-76/h10-21,29-30,34-35,37-38,47,53-59,61,78-79,91H,6-9,22-28,31-33,36,76H2,1-5H3,(H2,77,94)(H,80,93)(H,81,96)(H,82,92)(H,83,98)(H,84,95)(H,85,97)(H,86,100)(H,87,103)(H,88,99)/t37-,38-,47+,53+,54+,55+,56+,57+,58+,59+,61+,72+/m1/s1
InChIKeyFVSGRCFFDUJBSM-POWWIPJOSA-N
XLogP0.46
TPSA432.67 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.58
LogP ≤ 50.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (CID 166611819) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide 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)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?
The InChIKey is FVSGRCFFDUJBSM-POWWIPJOSA-N. The full InChI is InChI=1S/C72H88F3N15O14/c1-37-63(95)84-55(27-43-34-78-51-20-16-45(73)29-49(43)51)65(97)85-58(28-44-35-79-52-21-17-46(74)30-50(44)52)69(101)89-36-47(75)31-59(89)67(99)88-61(38(2)91)68(100)86-57(26-41-14-18-48(104-5)19-15-41)70(102)90-24-8-22-72(90,4)71(103)87-54(62(77)94)25-40-10-12-42(13-11-40)33-80-60(93)32-56(82-39(3)92)66(98)83-53(64(96)81-37)9-6-7-23-76/h10-21,29-30,34-35,37-38,47,53-59,61,78-79,91H,6-9,22-28,31-33,36,76H2,1-5H3,(H2,77,94)(H,80,93)(H,81,96)(H,82,92)(H,83,98)(H,84,95)(H,85,97)(H,86,100)(H,87,103)(H,88,99)/t37-,38-,47+,53+,54+,55+,56+,57+,58+,59+,61+,72+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide has a molecular weight of 1444.58 g/mol, XLogP of 0.46, 14 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-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-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide is sourced from PubChem (CID 166611819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).