(13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione

C25H27N3O7 — CID 118653294

IUPAC(13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(N(C)C)cc5ncoc45)C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C25H27N3O7/c1-10(29)16-21(31)19(28(4)5)13-7-11-6-12-15(27(2)3)8-14-22(35-9-26-14)18(12)20(30)17(11)24(33)25(13,34)23(16)32/h8-9,11,13,19,30,32,34H,6-7H2,1-5H3/t11-,13-,19-,25+/m0/s1
InChIKeyTYCFCYIMWZZYEO-YJPSRWBZSA-N
MW481.51 g/mol
LogP1.57
Rot. Bonds3

About (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione

(13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione (PubChem CID 118653294) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione.

Molecular Properties

Compound Name(13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione
PubChem CID118653294
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(N(C)C)cc5ncoc45)C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C25H27N3O7/c1-10(29)16-21(31)19(28(4)5)13-7-11-6-12-15(27(2)3)8-14-22(35-9-26-14)18(12)20(30)17(11)24(33)25(13,34)23(16)32/h8-9,11,13,19,30,32,34H,6-7H2,1-5H3/t11-,13-,19-,25+/m0/s1
InChIKeyTYCFCYIMWZZYEO-YJPSRWBZSA-N
XLogP1.57
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione?
The IUPAC name of (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione (CID 118653294) is (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione.
What is the SMILES notation for (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione?
The canonical SMILES for (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(N(C)C)cc5ncoc45)C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione?
The InChIKey is TYCFCYIMWZZYEO-YJPSRWBZSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-10(29)16-21(31)19(28(4)5)13-7-11-6-12-15(27(2)3)8-14-22(35-9-26-14)18(12)20(30)17(11)24(33)25(13,34)23(16)32/h8-9,11,13,19,30,32,34H,6-7H2,1-5H3/t11-,13-,19-,25+/m0/s1.
What are the key properties of (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione?
(13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione has a molecular weight of 481.51 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,15S,16S,20R)-18-acetyl-10,16-bis(dimethylamino)-2,19,20-trihydroxy-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-17,21-dione is sourced from PubChem (CID 118653294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).