(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

C32H32N6O7S6 — CID 162875207

About (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

(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 (PubChem CID 162875207) has the molecular formula C32H32N6O7S6 and a molecular weight of 805.04 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162875207
• Molecular Formula: C32H32N6O7S6
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.07
• IUPAC Name: (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
• SMILES: CC(C)[C@]12SSSS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@H]4N4C(=O)[C@@]6(CO)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
• InChI: InChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,25(44)36(30)4)49-51-50-48-30)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)47-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28+,29+,30+,31-,32-/m0/s1
• InChIKey: YYFLJGNYBJWKAO-JQTPJIPMSA-N
• XLogP: 2.24
• TPSA: 165.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[C@]12SSSS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@H]4N4C(=O)[C@@]6(CO)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O.

What is the InChIKey of (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?

The InChIKey is YYFLJGNYBJWKAO-JQTPJIPMSA-N. The full InChI is InChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,25(44)36(30)4)49-51-50-48-30)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)47-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28+,29+,30+,31-,32-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 805.04 g/mol, XLogP of 2.24, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162875207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).