(1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione

C52H68N2O6 — CID 163141087

IUPAC(1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione
SMILESCc1cc(CC2=CN(C[C@@H]3C4=C([C@H](C)C[C@@H](O)[C@@H]5OC5(C)C)C(=O)C[C@]45CC=C[C@]3(O)C3C4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]35C)C3C=CN=C23)cc(C2CCOCC2)c1
InChIInChI=1S/C52H68N2O6/c1-30-22-32(25-34(23-30)33-13-20-59-21-14-33)26-35-28-54(37-12-19-53-44(35)37)29-36-43-42(31(2)24-38(55)45-48(5,6)60-45)39(56)27-51(43)15-9-16-52(36,58)46-49(7)17-11-41(57)47(3,4)40(49)10-18-50(46,51)8/h9,12,16,19,22-23,25,28,31,33,36-38,40,45-46,55,58H,10-11,13-15,17-18,20-21,24,26-27,29H2,1-8H3/t31-,36-,37?,38-,40-,45+,46?,49?,50+,51-,52-/m1/s1
InChIKeyJUQALZBLCIUVQM-NWXAJZFSSA-N
MW817.12 g/mol
LogP8.54
Rot. Bonds9

About (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione

(1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione (PubChem CID 163141087) has the molecular formula C52H68N2O6 and a molecular weight of 817.12 g/mol. Its IUPAC name is (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione.

Molecular Properties

Compound Name(1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione
PubChem CID163141087
Molecular FormulaC52H68N2O6
Molecular Weight817.12 g/mol
Exact Mass816.51
IUPAC Name(1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione
SMILESCc1cc(CC2=CN(C[C@@H]3C4=C([C@H](C)C[C@@H](O)[C@@H]5OC5(C)C)C(=O)C[C@]45CC=C[C@]3(O)C3C4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]35C)C3C=CN=C23)cc(C2CCOCC2)c1
InChIInChI=1S/C52H68N2O6/c1-30-22-32(25-34(23-30)33-13-20-59-21-14-33)26-35-28-54(37-12-19-53-44(35)37)29-36-43-42(31(2)24-38(55)45-48(5,6)60-45)39(56)27-51(43)15-9-16-52(36,58)46-49(7)17-11-41(57)47(3,4)40(49)10-18-50(46,51)8/h9,12,16,19,22-23,25,28,31,33,36-38,40,45-46,55,58H,10-11,13-15,17-18,20-21,24,26-27,29H2,1-8H3/t31-,36-,37?,38-,40-,45+,46?,49?,50+,51-,52-/m1/s1
InChIKeyJUQALZBLCIUVQM-NWXAJZFSSA-N
XLogP8.54
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.12
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione?
The IUPAC name of (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione (CID 163141087) is (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione.
What is the SMILES notation for (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione?
The canonical SMILES for (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione is Cc1cc(CC2=CN(C[C@@H]3C4=C([C@H](C)C[C@@H](O)[C@@H]5OC5(C)C)C(=O)C[C@]45CC=C[C@]3(O)C3C4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]35C)C3C=CN=C23)cc(C2CCOCC2)c1.
What is the InChIKey of (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione?
The InChIKey is JUQALZBLCIUVQM-NWXAJZFSSA-N. The full InChI is InChI=1S/C52H68N2O6/c1-30-22-32(25-34(23-30)33-13-20-59-21-14-33)26-35-28-54(37-12-19-53-44(35)37)29-36-43-42(31(2)24-38(55)45-48(5,6)60-45)39(56)27-51(43)15-9-16-52(36,58)46-49(7)17-11-41(57)47(3,4)40(49)10-18-50(46,51)8/h9,12,16,19,22-23,25,28,31,33,36-38,40,45-46,55,58H,10-11,13-15,17-18,20-21,24,26-27,29H2,1-8H3/t31-,36-,37?,38-,40-,45+,46?,49?,50+,51-,52-/m1/s1.
What are the key properties of (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione?
(1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione has a molecular weight of 817.12 g/mol, XLogP of 8.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,12S,13S)-15-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,6,10-tetramethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[10.5.3.01,14.02,11.05,10]icosa-14,19-diene-7,16-dione is sourced from PubChem (CID 163141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).