(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide

C67H79F3N12O12 — CID 166611996

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)CCCCCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H79F3N12O12/c1-36-60(87)76-52(27-41-33-72-49-21-17-43(68)29-47(41)49)61(88)77-54(28-42-34-73-50-22-18-44(69)30-48(42)50)64(91)81-35-45(70)31-55(81)62(89)80-58(37(2)83)63(90)78-53(26-39-15-19-46(94-4)20-16-39)65(92)82-24-8-23-67(82,3)66(93)79-51(59(71)86)25-38-11-13-40(14-12-38)32-74-56(84)9-6-5-7-10-57(85)75-36/h11-22,29-30,33-34,36-37,45,51-55,58,72-73,83H,5-10,23-28,31-32,35H2,1-4H3,(H2,71,86)(H,74,84)(H,75,85)(H,76,87)(H,77,88)(H,78,90)(H,79,93)(H,80,89)/t36-,37-,45+,51+,52+,53+,54+,55+,58+,67+/m1/s1
InChIKeyLYILVGJWBGBIDC-MDFCTOFRSA-N
MW1301.43 g/mol
LogP2.90
Rot. Bonds9

About (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (PubChem CID 166611996) has the molecular formula C67H79F3N12O12 and a molecular weight of 1301.43 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
PubChem CID166611996
Molecular FormulaC67H79F3N12O12
Molecular Weight1301.43 g/mol
Exact Mass1300.59
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)CCCCCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H79F3N12O12/c1-36-60(87)76-52(27-41-33-72-49-21-17-43(68)29-47(41)49)61(88)77-54(28-42-34-73-50-22-18-44(69)30-48(42)50)64(91)81-35-45(70)31-55(81)62(89)80-58(37(2)83)63(90)78-53(26-39-15-19-46(94-4)20-16-39)65(92)82-24-8-23-67(82,3)66(93)79-51(59(71)86)25-38-11-13-40(14-12-38)32-74-56(84)9-6-5-7-10-57(85)75-36/h11-22,29-30,33-34,36-37,45,51-55,58,72-73,83H,5-10,23-28,31-32,35H2,1-4H3,(H2,71,86)(H,74,84)(H,75,85)(H,76,87)(H,77,88)(H,78,90)(H,79,93)(H,80,89)/t36-,37-,45+,51+,52+,53+,54+,55+,58+,67+/m1/s1
InChIKeyLYILVGJWBGBIDC-MDFCTOFRSA-N
XLogP2.90
TPSA348.45 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.43
LogP ≤ 52.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (CID 166611996) is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)CCCCCC(=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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?
The InChIKey is LYILVGJWBGBIDC-MDFCTOFRSA-N. The full InChI is InChI=1S/C67H79F3N12O12/c1-36-60(87)76-52(27-41-33-72-49-21-17-43(68)29-47(41)49)61(88)77-54(28-42-34-73-50-22-18-44(69)30-48(42)50)64(91)81-35-45(70)31-55(81)62(89)80-58(37(2)83)63(90)78-53(26-39-15-19-46(94-4)20-16-39)65(92)82-24-8-23-67(82,3)66(93)79-51(59(71)86)25-38-11-13-40(14-12-38)32-74-56(84)9-6-5-7-10-57(85)75-36/h11-22,29-30,33-34,36-37,45,51-55,58,72-73,83H,5-10,23-28,31-32,35H2,1-4H3,(H2,71,86)(H,74,84)(H,75,85)(H,76,87)(H,77,88)(H,78,90)(H,79,93)(H,80,89)/t36-,37-,45+,51+,52+,53+,54+,55+,58+,67+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[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)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide has a molecular weight of 1301.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide is sourced from PubChem (CID 166611996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).