(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione

C28H31NO5 — CID 11518279

IUPAC(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
SMILESC=C[C@H]1C=CC2C3[C@@H](Oc4ccc(cc4)C[C@]4(O)NC(=O)C5(OC54)C(=O)[C@H]31)[C@@H]1CC[C@@H](C)C[C@@H]21
InChIInChI=1S/C28H31NO5/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)23-22(18)21(16)24(30)28-25(34-28)27(32,29-26(28)31)13-15-5-8-17(33-23)9-6-15/h3,5-9,11,14,16,18-23,25,32H,1,4,10,12-13H2,2H3,(H,29,31)/t14-,16+,18?,19-,20+,21+,22?,23+,25?,27-,28?/m1/s1
InChIKeyIACNHKNLBOBPTL-MKVQAQTGSA-N
MW461.56 g/mol
LogP2.80
Rot. Bonds1

About (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione

(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione (PubChem CID 11518279) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione.

Molecular Properties

Compound Name(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
PubChem CID11518279
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
SMILESC=C[C@H]1C=CC2C3[C@@H](Oc4ccc(cc4)C[C@]4(O)NC(=O)C5(OC54)C(=O)[C@H]31)[C@@H]1CC[C@@H](C)C[C@@H]21
InChIInChI=1S/C28H31NO5/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)23-22(18)21(16)24(30)28-25(34-28)27(32,29-26(28)31)13-15-5-8-17(33-23)9-6-15/h3,5-9,11,14,16,18-23,25,32H,1,4,10,12-13H2,2H3,(H,29,31)/t14-,16+,18?,19-,20+,21+,22?,23+,25?,27-,28?/m1/s1
InChIKeyIACNHKNLBOBPTL-MKVQAQTGSA-N
XLogP2.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione?
The IUPAC name of (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione (CID 11518279) is (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione.
What is the SMILES notation for (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione?
The canonical SMILES for (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione is C=C[C@H]1C=CC2C3[C@@H](Oc4ccc(cc4)C[C@]4(O)NC(=O)C5(OC54)C(=O)[C@H]31)[C@@H]1CC[C@@H](C)C[C@@H]21.
What is the InChIKey of (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione?
The InChIKey is IACNHKNLBOBPTL-MKVQAQTGSA-N. The full InChI is InChI=1S/C28H31NO5/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)23-22(18)21(16)24(30)28-25(34-28)27(32,29-26(28)31)13-15-5-8-17(33-23)9-6-15/h3,5-9,11,14,16,18-23,25,32H,1,4,10,12-13H2,2H3,(H,29,31)/t14-,16+,18?,19-,20+,21+,22?,23+,25?,27-,28?/m1/s1.
What are the key properties of (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione?
(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione has a molecular weight of 461.56 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione is sourced from PubChem (CID 11518279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).