1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C47H55NO5S2 — CID 6727139

IUPAC1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CCc1cccs1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C47H55NO5S2/c1-43-18-14-34(49)26-45(43)21-22-47(37(27-45)42(51)39-25-33-11-6-7-13-38(33)55-39)40(43)15-19-44(2)41(47)16-20-46(44,52)31-48(23-17-36-12-8-24-54-36)28-35(50)30-53-29-32-9-4-3-5-10-32/h3-13,21-22,24-25,27,34-35,40-41,49-50,52H,14-20,23,26,28-31H2,1-2H3/t34?,35-,40-,41-,43-,44+,45+,46-,47-/m1/s1
InChIKeyPMGJTJQCCIWSMH-MQRCXJBWSA-N
MW778.09 g/mol
LogP8.86
Rot. Bonds13

About 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6727139) has the molecular formula C47H55NO5S2 and a molecular weight of 778.09 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6727139
Molecular FormulaC47H55NO5S2
Molecular Weight778.09 g/mol
Exact Mass777.35
IUPAC Name1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CCc1cccs1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C47H55NO5S2/c1-43-18-14-34(49)26-45(43)21-22-47(37(27-45)42(51)39-25-33-11-6-7-13-38(33)55-39)40(43)15-19-44(2)41(47)16-20-46(44,52)31-48(23-17-36-12-8-24-54-36)28-35(50)30-53-29-32-9-4-3-5-10-32/h3-13,21-22,24-25,27,34-35,40-41,49-50,52H,14-20,23,26,28-31H2,1-2H3/t34?,35-,40-,41-,43-,44+,45+,46-,47-/m1/s1
InChIKeyPMGJTJQCCIWSMH-MQRCXJBWSA-N
XLogP8.86
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.09
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6727139) is 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CCc1cccs1)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is PMGJTJQCCIWSMH-MQRCXJBWSA-N. The full InChI is InChI=1S/C47H55NO5S2/c1-43-18-14-34(49)26-45(43)21-22-47(37(27-45)42(51)39-25-33-11-6-7-13-38(33)55-39)40(43)15-19-44(2)41(47)16-20-46(44,52)31-48(23-17-36-12-8-24-54-36)28-35(50)30-53-29-32-9-4-3-5-10-32/h3-13,21-22,24-25,27,34-35,40-41,49-50,52H,14-20,23,26,28-31H2,1-2H3/t34?,35-,40-,41-,43-,44+,45+,46-,47-/m1/s1.
What are the key properties of 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 778.09 g/mol, XLogP of 8.86, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6727139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).