(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

C25H24N4O3S2 — CID 10028622

IUPAC(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILESCC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C25H24N4O3S2/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(29,34-33-24)21(31)28(24)3/h4-13,19-20,26-27,30H,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKeyGXXLXFUKTNCGPR-MAOFURFTSA-N
MW492.63 g/mol
LogP3.32
Rot. Bonds2

About (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione (PubChem CID 10028622) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione.

Molecular Properties

Compound Name(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
PubChem CID10028622
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILESCC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C25H24N4O3S2/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(29,34-33-24)21(31)28(24)3/h4-13,19-20,26-27,30H,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKeyGXXLXFUKTNCGPR-MAOFURFTSA-N
XLogP3.32
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione with MolForge

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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)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?
The IUPAC name of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-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 10028622) is (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione.
What is the SMILES notation for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?
The canonical SMILES for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione is CC(C)[C@@]12SS[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)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?
The InChIKey is GXXLXFUKTNCGPR-MAOFURFTSA-N. The full InChI is InChI=1S/C25H24N4O3S2/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(29,34-33-24)21(31)28(24)3/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)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione has a molecular weight of 492.63 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione is sourced from PubChem (CID 10028622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).