(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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide

C65H75F3N12O12 — CID 166611960

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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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)CCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C65H75F3N12O12/c1-34-57(84)74-50(26-39-31-71-47-19-15-41(66)28-45(39)47)59(86)75-52(27-40-32-72-48-20-16-42(67)29-46(40)48)62(89)79-33-43(68)30-53(79)60(87)78-55(35(2)81)61(88)76-51(25-37-11-17-44(92-4)18-12-37)63(90)80-23-7-21-65(80,3)64(91)77-49(56(69)83)24-36-9-13-38(14-10-36)58(85)70-22-6-5-8-54(82)73-34/h9-20,28-29,31-32,34-35,43,49-53,55,71-72,81H,5-8,21-27,30,33H2,1-4H3,(H2,69,83)(H,70,85)(H,73,82)(H,74,84)(H,75,86)(H,76,88)(H,77,91)(H,78,87)/t34-,35-,43+,49+,50+,51+,52+,53+,55+,65+/m1/s1
InChIKeyXZABVPJOOVOYTI-VXLNKMCESA-N
MW1273.38 g/mol
LogP2.24
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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide (PubChem CID 166611960) has the molecular formula C65H75F3N12O12 and a molecular weight of 1273.38 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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide
PubChem CID166611960
Molecular FormulaC65H75F3N12O12
Molecular Weight1273.38 g/mol
Exact Mass1272.56
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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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)CCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C65H75F3N12O12/c1-34-57(84)74-50(26-39-31-71-47-19-15-41(66)28-45(39)47)59(86)75-52(27-40-32-72-48-20-16-42(67)29-46(40)48)62(89)79-33-43(68)30-53(79)60(87)78-55(35(2)81)61(88)76-51(25-37-11-17-44(92-4)18-12-37)63(90)80-23-7-21-65(80,3)64(91)77-49(56(69)83)24-36-9-13-38(14-10-36)58(85)70-22-6-5-8-54(82)73-34/h9-20,28-29,31-32,34-35,43,49-53,55,71-72,81H,5-8,21-27,30,33H2,1-4H3,(H2,69,83)(H,70,85)(H,73,82)(H,74,84)(H,75,86)(H,76,88)(H,77,91)(H,78,87)/t34-,35-,43+,49+,50+,51+,52+,53+,55+,65+/m1/s1
InChIKeyXZABVPJOOVOYTI-VXLNKMCESA-N
XLogP2.24
TPSA348.45 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.38
LogP ≤ 52.24
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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide (CID 166611960) 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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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)CCCCNC(=O)c3ccc(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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?
The InChIKey is XZABVPJOOVOYTI-VXLNKMCESA-N. The full InChI is InChI=1S/C65H75F3N12O12/c1-34-57(84)74-50(26-39-31-71-47-19-15-41(66)28-45(39)47)59(86)75-52(27-40-32-72-48-20-16-42(67)29-46(40)48)62(89)79-33-43(68)30-53(79)60(87)78-55(35(2)81)61(88)76-51(25-37-11-17-44(92-4)18-12-37)63(90)80-23-7-21-65(80,3)64(91)77-49(56(69)83)24-36-9-13-38(14-10-36)58(85)70-22-6-5-8-54(82)73-34/h9-20,28-29,31-32,34-35,43,49-53,55,71-72,81H,5-8,21-27,30,33H2,1-4H3,(H2,69,83)(H,70,85)(H,73,82)(H,74,84)(H,75,86)(H,76,88)(H,77,91)(H,78,87)/t34-,35-,43+,49+,50+,51+,52+,53+,55+,65+/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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide has a molecular weight of 1273.38 g/mol, XLogP of 2.24, 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-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide is sourced from PubChem (CID 166611960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).