(1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone

C65H80FN11O12S2 — CID 162640987

IUPAC(1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1
InChIInChI=1S/C65H80FN11O12S2/c1-37-57(81)71-38(2)58(82)73-51-30-41-9-6-10-42(27-41)33-69-54(79)20-19-50(72-61(85)52(74-60(51)84)31-45-34-68-49-18-15-46(66)32-48(45)49)59(83)76-56(39(3)78)62(86)75-53(29-40-13-16-47(89-5)17-14-40)63(87)77-24-8-22-65(77,4)64(88)67-23-26-91-36-44-12-7-11-43(28-44)35-90-25-21-55(80)70-37/h6-7,9-18,27-28,32,34,37-39,50-53,56,68,78H,8,19-26,29-31,33,35-36H2,1-5H3,(H,67,88)(H,69,79)(H,70,80)(H,71,81)(H,72,85)(H,73,82)(H,74,84)(H,75,86)(H,76,83)/t37-,38+,39+,50-,51-,52-,53-,56-,65-/m0/s1
InChIKeyFLUWFKYTQGWIFL-AHRQDPIESA-N
MW1290.55 g/mol
LogP2.64
Rot. Bonds6

About (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone

(1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone (PubChem CID 162640987) has the molecular formula C65H80FN11O12S2 and a molecular weight of 1290.55 g/mol. Its IUPAC name is (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone.

Molecular Properties

Compound Name(1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone
PubChem CID162640987
Molecular FormulaC65H80FN11O12S2
Molecular Weight1290.55 g/mol
Exact Mass1289.54
IUPAC Name(1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1
InChIInChI=1S/C65H80FN11O12S2/c1-37-57(81)71-38(2)58(82)73-51-30-41-9-6-10-42(27-41)33-69-54(79)20-19-50(72-61(85)52(74-60(51)84)31-45-34-68-49-18-15-46(66)32-48(45)49)59(83)76-56(39(3)78)62(86)75-53(29-40-13-16-47(89-5)17-14-40)63(87)77-24-8-22-65(77,4)64(88)67-23-26-91-36-44-12-7-11-43(28-44)35-90-25-21-55(80)70-37/h6-7,9-18,27-28,32,34,37-39,50-53,56,68,78H,8,19-26,29-31,33,35-36H2,1-5H3,(H,67,88)(H,69,79)(H,70,80)(H,71,81)(H,72,85)(H,73,82)(H,74,84)(H,75,86)(H,76,83)/t37-,38+,39+,50-,51-,52-,53-,56-,65-/m0/s1
InChIKeyFLUWFKYTQGWIFL-AHRQDPIESA-N
XLogP2.64
TPSA327.46 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.55
LogP ≤ 52.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone?
The IUPAC name of (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone (CID 162640987) is (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone.
What is the SMILES notation for (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone?
The canonical SMILES for (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1.
What is the InChIKey of (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone?
The InChIKey is FLUWFKYTQGWIFL-AHRQDPIESA-N. The full InChI is InChI=1S/C65H80FN11O12S2/c1-37-57(81)71-38(2)58(82)73-51-30-41-9-6-10-42(27-41)33-69-54(79)20-19-50(72-61(85)52(74-60(51)84)31-45-34-68-49-18-15-46(66)32-48(45)49)59(83)76-56(39(3)78)62(86)75-53(29-40-13-16-47(89-5)17-14-40)63(87)77-24-8-22-65(77,4)64(88)67-23-26-91-36-44-12-7-11-43(28-44)35-90-25-21-55(80)70-37/h6-7,9-18,27-28,32,34,37-39,50-53,56,68,78H,8,19-26,29-31,33,35-36H2,1-5H3,(H,67,88)(H,69,79)(H,70,80)(H,71,81)(H,72,85)(H,73,82)(H,74,84)(H,75,86)(H,76,83)/t37-,38+,39+,50-,51-,52-,53-,56-,65-/m0/s1.
What are the key properties of (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone?
(1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone has a molecular weight of 1290.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,13S,31S,34R,37S,51S)-51-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,31,34-trimethyl-18,26-dithia-3,6,9,15,30,33,36,45,49,52-decazapentacyclo[35.11.5.120,24.139,43.09,13]pentapentaconta-20,22,24(55),39(54),40,42-hexaene-2,5,8,14,29,32,35,46,50,53-decone is sourced from PubChem (CID 162640987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).