(1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione

C58H81N3O6 — CID 162823546

IUPAC(1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
SMILESCNCc1cc(O)cc([C@H]2C(=O)[C@@]3(C)CC=C[C@@H]2[C@@]2(C)[C@H]4CCC5=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@@H]6CCC[C@H]6c6cccc(N)c6)C6CCCCC6)C(=O)C[C@]5(C)[C@@]4(C)C[C@H](NC[C@H](C)O)[C@H]23)c1
InChIInChI=1S/C58H81N3O6/c1-33(62)31-61-45-29-56(4)48(57(5)44-20-13-23-54(2,51(45)57)52(66)49(44)37-24-34(32-60-7)25-39(63)27-37)22-21-43-50(47(65)30-55(43,56)3)41(35-14-9-8-10-15-35)28-46(64)53-58(6,67-53)42-19-12-18-40(42)36-16-11-17-38(59)26-36/h11,13,16-17,20,24-27,33,35,40-42,44-46,48-49,51,53,60-64H,8-10,12,14-15,18-19,21-23,28-32,59H2,1-7H3/t33-,40-,41-,42+,44-,45-,46+,48-,49+,51-,53+,54-,55-,56-,57-,58+/m0/s1
InChIKeyHGZMGOGCMXXNBE-WFNFALTESA-N
MW916.30 g/mol
LogP9.69
Rot. Bonds13

About (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione

(1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione (PubChem CID 162823546) has the molecular formula C58H81N3O6 and a molecular weight of 916.30 g/mol. Its IUPAC name is (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione.

Molecular Properties

Compound Name(1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
PubChem CID162823546
Molecular FormulaC58H81N3O6
Molecular Weight916.30 g/mol
Exact Mass915.61
IUPAC Name(1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
SMILESCNCc1cc(O)cc([C@H]2C(=O)[C@@]3(C)CC=C[C@@H]2[C@@]2(C)[C@H]4CCC5=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@@H]6CCC[C@H]6c6cccc(N)c6)C6CCCCC6)C(=O)C[C@]5(C)[C@@]4(C)C[C@H](NC[C@H](C)O)[C@H]23)c1
InChIInChI=1S/C58H81N3O6/c1-33(62)31-61-45-29-56(4)48(57(5)44-20-13-23-54(2,51(45)57)52(66)49(44)37-24-34(32-60-7)25-39(63)27-37)22-21-43-50(47(65)30-55(43,56)3)41(35-14-9-8-10-15-35)28-46(64)53-58(6,67-53)42-19-12-18-40(42)36-16-11-17-38(59)26-36/h11,13,16-17,20,24-27,33,35,40-42,44-46,48-49,51,53,60-64H,8-10,12,14-15,18-19,21-23,28-32,59H2,1-7H3/t33-,40-,41-,42+,44-,45-,46+,48-,49+,51-,53+,54-,55-,56-,57-,58+/m0/s1
InChIKeyHGZMGOGCMXXNBE-WFNFALTESA-N
XLogP9.69
TPSA157.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.30
LogP ≤ 59.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The IUPAC name of (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione (CID 162823546) is (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione.
What is the SMILES notation for (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The canonical SMILES for (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione is CNCc1cc(O)cc([C@H]2C(=O)[C@@]3(C)CC=C[C@@H]2[C@@]2(C)[C@H]4CCC5=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@@H]6CCC[C@H]6c6cccc(N)c6)C6CCCCC6)C(=O)C[C@]5(C)[C@@]4(C)C[C@H](NC[C@H](C)O)[C@H]23)c1.
What is the InChIKey of (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The InChIKey is HGZMGOGCMXXNBE-WFNFALTESA-N. The full InChI is InChI=1S/C58H81N3O6/c1-33(62)31-61-45-29-56(4)48(57(5)44-20-13-23-54(2,51(45)57)52(66)49(44)37-24-34(32-60-7)25-39(63)27-37)22-21-43-50(47(65)30-55(43,56)3)41(35-14-9-8-10-15-35)28-46(64)53-58(6,67-53)42-19-12-18-40(42)36-16-11-17-38(59)26-36/h11,13,16-17,20,24-27,33,35,40-42,44-46,48-49,51,53,60-64H,8-10,12,14-15,18-19,21-23,28-32,59H2,1-7H3/t33-,40-,41-,42+,44-,45-,46+,48-,49+,51-,53+,54-,55-,56-,57-,58+/m0/s1.
What are the key properties of (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
(1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione has a molecular weight of 916.30 g/mol, XLogP of 9.69, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,10R,11S,13S,14R,15S,19S)-7-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-19-[3-hydroxy-5-(methylaminomethyl)phenyl]-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione is sourced from PubChem (CID 162823546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).