(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

C32H32N6O6S4 — CID 169491895

IUPAC(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
SMILESCC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(C45c6ccccc6N[C@@H]4N4C(=O)[C@@]6(CC)SS[C@@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C32H32N6O6S4/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)3)30-16-12-8-10-14-18(16)34-22(30)38-24(42)28(6-2)36(4)26(44)32(38,20(30)40)48-46-28/h7-14,19-22,33-34,39-40H,5-6H2,1-4H3/t19-,20-,21+,22+,27-,28+,29+,30?,31-,32+/m0/s1
InChIKeyIWXDBCBSCQWNSZ-QBFDXWPBSA-N
MW724.91 g/mol
LogP2.11
Rot. Bonds3

About (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

(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 (PubChem CID 169491895) has the molecular formula C32H32N6O6S4 and a molecular weight of 724.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169491895
Molecular FormulaC32H32N6O6S4
Molecular Weight724.91 g/mol
Exact Mass724.13
IUPAC Name(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
SMILESCC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(C45c6ccccc6N[C@@H]4N4C(=O)[C@@]6(CC)SS[C@@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C32H32N6O6S4/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)3)30-16-12-8-10-14-18(16)34-22(30)38-24(42)28(6-2)36(4)26(44)32(38,20(30)40)48-46-28/h7-14,19-22,33-34,39-40H,5-6H2,1-4H3/t19-,20-,21+,22+,27-,28+,29+,30?,31-,32+/m0/s1
InChIKeyIWXDBCBSCQWNSZ-QBFDXWPBSA-N
XLogP2.11
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 52.11
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(C45c6ccccc6N[C@@H]4N4C(=O)[C@@]6(CC)SS[C@@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O.
What is the InChIKey of (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?
The InChIKey is IWXDBCBSCQWNSZ-QBFDXWPBSA-N. The full InChI is InChI=1S/C32H32N6O6S4/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)3)30-16-12-8-10-14-18(16)34-22(30)38-24(42)28(6-2)36(4)26(44)32(38,20(30)40)48-46-28/h7-14,19-22,33-34,39-40H,5-6H2,1-4H3/t19-,20-,21+,22+,27-,28+,29+,30?,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 724.91 g/mol, XLogP of 2.11, 3 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)-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 is sourced from PubChem (CID 169491895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).