(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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

C30H28N6O8S5 — CID 70690359

IUPAC(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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
SMILESCN1C(=O)[C@]23SS[C@@]1(CO)C(=O)N2[C@H]1Nc2ccccc2C1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(CO)SSS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChIInChI=1S/C30H28N6O8S5/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-49-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1
InChIKeyVZRUFALRKCRSRR-DVVXIOMLSA-N
MW760.92 g/mol
LogP-0.08
Rot. Bonds3

About (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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 (PubChem CID 70690359) has the molecular formula C30H28N6O8S5 and a molecular weight of 760.92 g/mol. Its IUPAC name is (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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.

Molecular Properties

Compound Name(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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
PubChem CID70690359
Molecular FormulaC30H28N6O8S5
Molecular Weight760.92 g/mol
Exact Mass760.06
IUPAC Name(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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
SMILESCN1C(=O)[C@]23SS[C@@]1(CO)C(=O)N2[C@H]1Nc2ccccc2C1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(CO)SSS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChIInChI=1S/C30H28N6O8S5/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-49-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1
InChIKeyVZRUFALRKCRSRR-DVVXIOMLSA-N
XLogP-0.08
TPSA186.22 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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?
The IUPAC name of (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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 70690359) is (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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.
What is the SMILES notation for (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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?
The canonical SMILES for (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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 is CN1C(=O)[C@]23SS[C@@]1(CO)C(=O)N2[C@H]1Nc2ccccc2C1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(CO)SSS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O.
What is the InChIKey of (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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?
The InChIKey is VZRUFALRKCRSRR-DVVXIOMLSA-N. The full InChI is InChI=1S/C30H28N6O8S5/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-49-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1.
What are the key properties of (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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?
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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 has a molecular weight of 760.92 g/mol, XLogP of -0.08, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-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]-14-(hydroxymethyl)-19-methyl-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 is sourced from PubChem (CID 70690359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).