(1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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

C56H74N2O6 — CID 162967527

IUPAC(1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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(Cc2cn(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)[C@@H]3[C@]4(C)CCC(=O)[C@@](C)(C6CCCC6)[C@@H]4CC[C@@]35C)c3cc[nH]c23)cc(C2CCOCC2)c1
InChIInChI=1S/C56H74N2O6/c1-33-25-35(28-37(26-33)36-16-23-63-24-17-36)29-38-31-58(41-15-22-57-48(38)41)32-40-47-46(34(2)27-42(59)49-51(3,4)64-49)43(60)30-55(47)18-10-19-56(40,62)50-52(5)20-14-45(61)54(7,39-11-8-9-12-39)44(52)13-21-53(50,55)6/h10,15,19,22,25-26,28,31,34,36,39-40,42,44,49-50,57,59,62H,8-9,11-14,16-18,20-21,23-24,27,29-30,32H2,1-7H3/t34-,40+,42-,44-,49-,50-,52-,53+,54+,55+,56-/m1/s1
InChIKeyBFLCERNPCYCNGL-IPJRWBPPSA-N
MW871.22 g/mol
LogP10.50
Rot. Bonds10

About (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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

(1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 162967527) has the molecular formula C56H74N2O6 and a molecular weight of 871.22 g/mol. Its IUPAC name is (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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(1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 CID162967527
Molecular FormulaC56H74N2O6
Molecular Weight871.22 g/mol
Exact Mass870.55
IUPAC Name(1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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(Cc2cn(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)[C@@H]3[C@]4(C)CCC(=O)[C@@](C)(C6CCCC6)[C@@H]4CC[C@@]35C)c3cc[nH]c23)cc(C2CCOCC2)c1
InChIInChI=1S/C56H74N2O6/c1-33-25-35(28-37(26-33)36-16-23-63-24-17-36)29-38-31-58(41-15-22-57-48(38)41)32-40-47-46(34(2)27-42(59)49-51(3,4)64-49)43(60)30-55(47)18-10-19-56(40,62)50-52(5)20-14-45(61)54(7,39-11-8-9-12-39)44(52)13-21-53(50,55)6/h10,15,19,22,25-26,28,31,34,36,39-40,42,44,49-50,57,59,62H,8-9,11-14,16-18,20-21,23-24,27,29-30,32H2,1-7H3/t34-,40+,42-,44-,49-,50-,52-,53+,54+,55+,56-/m1/s1
InChIKeyBFLCERNPCYCNGL-IPJRWBPPSA-N
XLogP10.50
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 162967527) is (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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(Cc2cn(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)[C@@H]3[C@]4(C)CCC(=O)[C@@](C)(C6CCCC6)[C@@H]4CC[C@@]35C)c3cc[nH]c23)cc(C2CCOCC2)c1.
What is the InChIKey of (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 BFLCERNPCYCNGL-IPJRWBPPSA-N. The full InChI is InChI=1S/C56H74N2O6/c1-33-25-35(28-37(26-33)36-16-23-63-24-17-36)29-38-31-58(41-15-22-57-48(38)41)32-40-47-46(34(2)27-42(59)49-51(3,4)64-49)43(60)30-55(47)18-10-19-56(40,62)50-52(5)20-14-45(61)54(7,39-11-8-9-12-39)44(52)13-21-53(50,55)6/h10,15,19,22,25-26,28,31,34,36,39-40,42,44,49-50,57,59,62H,8-9,11-14,16-18,20-21,23-24,27,29-30,32H2,1-7H3/t34-,40+,42-,44-,49-,50-,52-,53+,54+,55+,56-/m1/s1.
What are the key properties of (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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?
(1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 871.22 g/mol, XLogP of 10.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,10R,11R,12S,13R)-6-cyclopentyl-15-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-2,6,10-trimethyl-13-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-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 162967527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).