(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid

C25H34N2O6 — CID 162966477

IUPAC(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid
SMILESCC=C1[C@@H]2[C@@H](C(C)C)[C@H](O)[C@]34N(C)CC[C@]3(c3cccc(O)c3N4C)[C@@]2(C(=O)O)CO[C@@H]1O
InChIInChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)20(29)25-24(10-11-26(25)4,23(18,22(31)32)12-33-21(14)30)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20-21,28-30H,10-12H2,1-5H3,(H,31,32)/t17-,18-,20+,21+,23+,24+,25-/m1/s1
InChIKeyZWTKVKLDLQBSRB-HCFRQYGSSA-N
MW458.56 g/mol
LogP1.74
Rot. Bonds2

About (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid

(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid (PubChem CID 162966477) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid
PubChem CID162966477
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid
SMILESCC=C1[C@@H]2[C@@H](C(C)C)[C@H](O)[C@]34N(C)CC[C@]3(c3cccc(O)c3N4C)[C@@]2(C(=O)O)CO[C@@H]1O
InChIInChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)20(29)25-24(10-11-26(25)4,23(18,22(31)32)12-33-21(14)30)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20-21,28-30H,10-12H2,1-5H3,(H,31,32)/t17-,18-,20+,21+,23+,24+,25-/m1/s1
InChIKeyZWTKVKLDLQBSRB-HCFRQYGSSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid?
The IUPAC name of (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid (CID 162966477) is (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid?
The canonical SMILES for (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid is CC=C1[C@@H]2[C@@H](C(C)C)[C@H](O)[C@]34N(C)CC[C@]3(c3cccc(O)c3N4C)[C@@]2(C(=O)O)CO[C@@H]1O.
What is the InChIKey of (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid?
The InChIKey is ZWTKVKLDLQBSRB-HCFRQYGSSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)20(29)25-24(10-11-26(25)4,23(18,22(31)32)12-33-21(14)30)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20-21,28-30H,10-12H2,1-5H3,(H,31,32)/t17-,18-,20+,21+,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid?
(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 1.74, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid is sourced from PubChem (CID 162966477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).