(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

C25H24N4O3S4 — CID 10099250

IUPAC(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILESCC(C)[C@@]12SSSS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C25H24N4O3S4/c1-13(2)24-22(32)29-20-23(15-9-5-7-11-18(15)27-20,16-12-26-17-10-6-4-8-14(16)17)19(30)25(29,21(31)28(24)3)34-36-35-33-24/h4-13,19-20,26-27,30H,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKeyNKAKEWJOGYRXPY-MAOFURFTSA-N
MW556.76 g/mol
LogP4.62
Rot. Bonds2

About (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione (PubChem CID 10099250) has the molecular formula C25H24N4O3S4 and a molecular weight of 556.76 g/mol. Its IUPAC name is (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione.

Molecular Properties

Compound Name(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
PubChem CID10099250
Molecular FormulaC25H24N4O3S4
Molecular Weight556.76 g/mol
Exact Mass556.07
IUPAC Name(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILESCC(C)[C@@]12SSSS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C25H24N4O3S4/c1-13(2)24-22(32)29-20-23(15-9-5-7-11-18(15)27-20,16-12-26-17-10-6-4-8-14(16)17)19(30)25(29,21(31)28(24)3)34-36-35-33-24/h4-13,19-20,26-27,30H,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKeyNKAKEWJOGYRXPY-MAOFURFTSA-N
XLogP4.62
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.76
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione with MolForge

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Related Compounds

(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 139586438
(1S,2S,3S,11R,14R)-2-hydroxy-3-[(1S,2S,3S,11S,14R)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 162875207
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 11115386
(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 137326707
(1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide
CID 144641291
(1S,2S,3S,11R,14S)-14-ethyl-3-[(1R,2S,11R,14R)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
CID 169491895
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
CID 156581709
9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 73086563
(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
CID 102443816
(9S)-7-(disulfanyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 144641295
ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
CID 139116280
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The IUPAC name of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione (CID 10099250) is (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione.
What is the SMILES notation for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The canonical SMILES for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione is CC(C)[C@@]12SSSS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O.
What is the InChIKey of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The InChIKey is NKAKEWJOGYRXPY-MAOFURFTSA-N. The full InChI is InChI=1S/C25H24N4O3S4/c1-13(2)24-22(32)29-20-23(15-9-5-7-11-18(15)27-20,16-12-26-17-10-6-4-8-14(16)17)19(30)25(29,21(31)28(24)3)34-36-35-33-24/h4-13,19-20,26-27,30H,1-3H3/t19-,20+,23+,24-,25-/m0/s1.
What are the key properties of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione has a molecular weight of 556.76 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione is sourced from PubChem (CID 10099250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).