(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

C25H34N2O6 — CID 163186253

IUPAC(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
SMILESC/C=C1/[C@H](O)O[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1ccccc1N3C
InChIInChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)19(28)25-23(11-12-26(25)4,15-9-7-8-10-16(15)27(25)5)24(18,21(30)31)22(32)33-20(14)29/h6-10,13,17-20,22,28-29,32H,11-12H2,1-5H3,(H,30,31)/b14-6-/t17-,18-,19+,20-,22-,23+,24+,25-/m1/s1
InChIKeyGPRMSUZJBFIWBD-SZZUUUEFSA-N
MW458.56 g/mol
LogP1.35
Rot. Bonds2

About (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

(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 (PubChem CID 163186253) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163186253
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(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
SMILESC/C=C1/[C@H](O)O[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1ccccc1N3C
InChIInChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)19(28)25-23(11-12-26(25)4,15-9-7-8-10-16(15)27(25)5)24(18,21(30)31)22(32)33-20(14)29/h6-10,13,17-20,22,28-29,32H,11-12H2,1-5H3,(H,30,31)/b14-6-/t17-,18-,19+,20-,22-,23+,24+,25-/m1/s1
InChIKeyGPRMSUZJBFIWBD-SZZUUUEFSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/[C@H](O)O[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1ccccc1N3C.
What is the InChIKey of (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?
The InChIKey is GPRMSUZJBFIWBD-SZZUUUEFSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)19(28)25-23(11-12-26(25)4,15-9-7-8-10-16(15)27(25)5)24(18,21(30)31)22(32)33-20(14)29/h6-10,13,17-20,22,28-29,32H,11-12H2,1-5H3,(H,30,31)/b14-6-/t17-,18-,19+,20-,22-,23+,24+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.56 g/mol, XLogP of 1.35, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163186253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).