(1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione

C50H68N2O5 — CID 162824354

IUPAC(1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione
SMILESCNCc1cc(O)cc([C@H]2C[C@]3(C)[C@@H](CCC45CCC[C@@H]6C(=O)C([C@H](C)C[C@@H](O)[C@H]7O[C@]7(C)[C@@H]7CCC[C@H]7c7cccc(N)c7)=C(CC[C@@H]43)[C@]65C)C(C)(C)C2=O)c1
InChIInChI=1S/C50H68N2O5/c1-28(21-39(54)45-49(6,57-45)36-14-9-13-34(36)30-11-8-12-32(51)24-30)42-37-16-17-41-47(4)26-35(31-22-29(27-52-7)23-33(53)25-31)44(56)46(2,3)40(47)18-20-50(41)19-10-15-38(43(42)55)48(37,50)5/h8,11-12,22-25,28,34-36,38-41,45,52-54H,9-10,13-21,26-27,51H2,1-7H3/t28-,34+,35-,36-,38-,39-,40+,41-,45-,47-,48-,49-,50?/m1/s1
InChIKeyVQGXXBKYIKGJKX-BACLHZDESA-N
MW777.10 g/mol
LogP9.40
Rot. Bonds9

About (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione

(1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione (PubChem CID 162824354) has the molecular formula C50H68N2O5 and a molecular weight of 777.10 g/mol. Its IUPAC name is (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione.

Molecular Properties

Compound Name(1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione
PubChem CID162824354
Molecular FormulaC50H68N2O5
Molecular Weight777.10 g/mol
Exact Mass776.51
IUPAC Name(1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione
SMILESCNCc1cc(O)cc([C@H]2C[C@]3(C)[C@@H](CCC45CCC[C@@H]6C(=O)C([C@H](C)C[C@@H](O)[C@H]7O[C@]7(C)[C@@H]7CCC[C@H]7c7cccc(N)c7)=C(CC[C@@H]43)[C@]65C)C(C)(C)C2=O)c1
InChIInChI=1S/C50H68N2O5/c1-28(21-39(54)45-49(6,57-45)36-14-9-13-34(36)30-11-8-12-32(51)24-30)42-37-16-17-41-47(4)26-35(31-22-29(27-52-7)23-33(53)25-31)44(56)46(2,3)40(47)18-20-50(41)19-10-15-38(43(42)55)48(37,50)5/h8,11-12,22-25,28,34-36,38-41,45,52-54H,9-10,13-21,26-27,51H2,1-7H3/t28-,34+,35-,36-,38-,39-,40+,41-,45-,47-,48-,49-,50?/m1/s1
InChIKeyVQGXXBKYIKGJKX-BACLHZDESA-N
XLogP9.40
TPSA125.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?
The IUPAC name of (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione (CID 162824354) is (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione.
What is the SMILES notation for (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?
The canonical SMILES for (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione is CNCc1cc(O)cc([C@H]2C[C@]3(C)[C@@H](CCC45CCC[C@@H]6C(=O)C([C@H](C)C[C@@H](O)[C@H]7O[C@]7(C)[C@@H]7CCC[C@H]7c7cccc(N)c7)=C(CC[C@@H]43)[C@]65C)C(C)(C)C2=O)c1.
What is the InChIKey of (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?
The InChIKey is VQGXXBKYIKGJKX-BACLHZDESA-N. The full InChI is InChI=1S/C50H68N2O5/c1-28(21-39(54)45-49(6,57-45)36-14-9-13-34(36)30-11-8-12-32(51)24-30)42-37-16-17-41-47(4)26-35(31-22-29(27-52-7)23-33(53)25-31)44(56)46(2,3)40(47)18-20-50(41)19-10-15-38(43(42)55)48(37,50)5/h8,11-12,22-25,28,34-36,38-41,45,52-54H,9-10,13-21,26-27,51H2,1-7H3/t28-,34+,35-,36-,38-,39-,40+,41-,45-,47-,48-,49-,50?/m1/s1.
What are the key properties of (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?
(1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione has a molecular weight of 777.10 g/mol, XLogP of 9.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,9S,10R,16S,20R)-14-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-5,5,9,20-tetramethylpentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione is sourced from PubChem (CID 162824354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).