(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide

C26H25N3O6 — CID 177229724

IUPAC(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide
SMILESC=C1C(C(N)=O)=C(O)C(N)[C@@H]2CC3Cc4c(-c5cc(C(C)C)no5)ccc(O)c4C(=O)C3=C3O[C@]132
InChIInChI=1S/C26H25N3O6/c1-9(2)15-8-17(35-29-15)12-4-5-16(30)20-13(12)6-11-7-14-21(27)23(32)18(25(28)33)10(3)26(14)24(34-26)19(11)22(20)31/h4-5,8-9,11,14,21,30,32H,3,6-7,27H2,1-2H3,(H2,28,33)/t11?,14-,21?,26-/m0/s1
InChIKeyVPARNGBJJIVZCY-NASHPNFFSA-N
MW475.50 g/mol
LogP2.76
Rot. Bonds3

About (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide

(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide (PubChem CID 177229724) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide.

Molecular Properties

Compound Name(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide
PubChem CID177229724
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide
SMILESC=C1C(C(N)=O)=C(O)C(N)[C@@H]2CC3Cc4c(-c5cc(C(C)C)no5)ccc(O)c4C(=O)C3=C3O[C@]132
InChIInChI=1S/C26H25N3O6/c1-9(2)15-8-17(35-29-15)12-4-5-16(30)20-13(12)6-11-7-14-21(27)23(32)18(25(28)33)10(3)26(14)24(34-26)19(11)22(20)31/h4-5,8-9,11,14,21,30,32H,3,6-7,27H2,1-2H3,(H2,28,33)/t11?,14-,21?,26-/m0/s1
InChIKeyVPARNGBJJIVZCY-NASHPNFFSA-N
XLogP2.76
TPSA165.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide with MolForge

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Related Compounds

(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229387
4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229652
(4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 177229096
(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229475
(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229732
4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229558
(4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229069
1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-7-(5-propan-2-yl-1H-pyrazol-3-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229330
(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 177229186
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229680
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250
(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680912

Frequently Asked Questions

What is the IUPAC name of (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide?
The IUPAC name of (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide (CID 177229724) is (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide.
What is the SMILES notation for (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide?
The canonical SMILES for (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide is C=C1C(C(N)=O)=C(O)C(N)[C@@H]2CC3Cc4c(-c5cc(C(C)C)no5)ccc(O)c4C(=O)C3=C3O[C@]132.
What is the InChIKey of (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide?
The InChIKey is VPARNGBJJIVZCY-NASHPNFFSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-9(2)15-8-17(35-29-15)12-4-5-16(30)20-13(12)6-11-7-14-21(27)23(32)18(25(28)33)10(3)26(14)24(34-26)19(11)22(20)31/h4-5,8-9,11,14,21,30,32H,3,6-7,27H2,1-2H3,(H2,28,33)/t11?,14-,21?,26-/m0/s1.
What are the key properties of (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide?
(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide is sourced from PubChem (CID 177229724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).