(1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid

C25H34N2O6 — CID 163186404

IUPAC(1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid
SMILESC/C=C1/COC[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@@]12c1c(O)ccc(O)c1N3C
InChIInChI=1S/C25H34N2O6/c1-6-14-11-33-12-23(22(31)32)18(14)17(13(2)3)21(30)25-24(23,9-10-26(25)4)19-15(28)7-8-16(29)20(19)27(25)5/h6-8,13,17-18,21,28-30H,9-12H2,1-5H3,(H,31,32)/b14-6+/t17-,18-,21+,23+,24+,25-/m1/s1
InChIKeyGZCHFHNDJQALPF-KIRFXICNSA-N
MW458.56 g/mol
LogP2.13
Rot. Bonds2

About (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid

(1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid (PubChem CID 163186404) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid
PubChem CID163186404
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid
SMILESC/C=C1/COC[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@@]12c1c(O)ccc(O)c1N3C
InChIInChI=1S/C25H34N2O6/c1-6-14-11-33-12-23(22(31)32)18(14)17(13(2)3)21(30)25-24(23,9-10-26(25)4)19-15(28)7-8-16(29)20(19)27(25)5/h6-8,13,17-18,21,28-30H,9-12H2,1-5H3,(H,31,32)/b14-6+/t17-,18-,21+,23+,24+,25-/m1/s1
InChIKeyGZCHFHNDJQALPF-KIRFXICNSA-N
XLogP2.13
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid?
The IUPAC name of (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid (CID 163186404) is (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid?
The canonical SMILES for (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid is C/C=C1/COC[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@@]12c1c(O)ccc(O)c1N3C.
What is the InChIKey of (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid?
The InChIKey is GZCHFHNDJQALPF-KIRFXICNSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-14-11-33-12-23(22(31)32)18(14)17(13(2)3)21(30)25-24(23,9-10-26(25)4)19-15(28)7-8-16(29)20(19)27(25)5/h6-8,13,17-18,21,28-30H,9-12H2,1-5H3,(H,31,32)/b14-6+/t17-,18-,21+,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid?
(1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 2.13, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6E,7S,8R,9S,10S)-6-ethylidene-9,13,16-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid is sourced from PubChem (CID 163186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).