(1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 163190978

IUPAC(1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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
SMILESC/C=C1/CO[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1cccc(O)c1N3C
InChIInChI=1S/C25H34N2O6/c1-6-14-12-33-22(32)24(21(30)31)18(14)17(13(2)3)20(29)25-23(24,10-11-26(25)4)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20,22,28-29,32H,10-12H2,1-5H3,(H,30,31)/b14-6+/t17-,18-,20+,22-,23+,24+,25-/m1/s1
InChIKeyLNFKALZNQFQNIB-PHJIDTPPSA-N
MW458.56 g/mol
LogP1.74
Rot. Bonds2

About (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 163190978) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 CID163190978
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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
SMILESC/C=C1/CO[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1cccc(O)c1N3C
InChIInChI=1S/C25H34N2O6/c1-6-14-12-33-22(32)24(21(30)31)18(14)17(13(2)3)20(29)25-23(24,10-11-26(25)4)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20,22,28-29,32H,10-12H2,1-5H3,(H,30,31)/b14-6+/t17-,18-,20+,22-,23+,24+,25-/m1/s1
InChIKeyLNFKALZNQFQNIB-PHJIDTPPSA-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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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Related Compounds

methyl (1R,5S,7R,8R,9R,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 11796066
methyl (1R,5R,7R,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 15286685
methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 162978638
methyl (1R,5R,7R,8R,9R,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 162978640
(1S,2R,5S,6E,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 163186049
(1S,2R,3R,5R,6E,7S,8R,9S,10S)-6-ethylidene-3,5,9-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 163186253
(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
(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
CID 163189027
(1R,2S,3S,6E,7R,9R,10R)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
CID 134859897
Isocorymine
CID 5375038
6-Ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
CID 604323
Methyl 14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 73104997

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 163190978) is (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 C/C=C1/CO[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1cccc(O)c1N3C.
What is the InChIKey of (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 LNFKALZNQFQNIB-PHJIDTPPSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-14-12-33-22(32)24(21(30)31)18(14)17(13(2)3)20(29)25-23(24,10-11-26(25)4)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20,22,28-29,32H,10-12H2,1-5H3,(H,30,31)/b14-6+/t17-,18-,20+,22-,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-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 163190978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).