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

C31H30N6O6S4 — CID 10747367

IUPAC(1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C31H30N6O6S4/c1-5-27-23(41)37-21-29(15-11-7-9-13-17(15)33-21,19(39)31(37,47-45-27)25(43)35(27)4)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(3)24(42)30(36,18(28)38)46-44-26/h6-13,18-21,32-33,38-39H,5H2,1-4H3/t18-,19-,20+,21+,26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyBNGCIRYZSMUYSN-NRQMUMKPSA-N
MW710.89 g/mol
LogP1.72
Rot. Bonds2

About (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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 10747367) has the molecular formula C31H30N6O6S4 and a molecular weight of 710.89 g/mol. Its IUPAC name is (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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 CID10747367
Molecular FormulaC31H30N6O6S4
Molecular Weight710.89 g/mol
Exact Mass710.11
IUPAC Name(1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C31H30N6O6S4/c1-5-27-23(41)37-21-29(15-11-7-9-13-17(15)33-21,19(39)31(37,47-45-27)25(43)35(27)4)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(3)24(42)30(36,18(28)38)46-44-26/h6-13,18-21,32-33,38-39H,5H2,1-4H3/t18-,19-,20+,21+,26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyBNGCIRYZSMUYSN-NRQMUMKPSA-N
XLogP1.72
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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 10747367) is (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O.
What is the InChIKey of (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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 BNGCIRYZSMUYSN-NRQMUMKPSA-N. The full InChI is InChI=1S/C31H30N6O6S4/c1-5-27-23(41)37-21-29(15-11-7-9-13-17(15)33-21,19(39)31(37,47-45-27)25(43)35(27)4)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(3)24(42)30(36,18(28)38)46-44-26/h6-13,18-21,32-33,38-39H,5H2,1-4H3/t18-,19-,20+,21+,26-,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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 710.89 g/mol, XLogP of 1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-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-14,18-dimethyl-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 10747367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).