[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate

C35H52N2O4 — CID 10840694

IUPAC[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)N(C)C)CC[C@@]23C)CC2=C[C@@H](O)[C@H](NC(=O)c3ccccc3)C(C)(C)[C@@H]21
InChIInChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1
InChIKeyDMWFVSJPHMUFEL-NYTMBKBPSA-N
MW564.81 g/mol
LogP5.85
Rot. Bonds5

About [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate

[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate (PubChem CID 10840694) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
PubChem CID10840694
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Name[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)N(C)C)CC[C@@]23C)CC2=C[C@@H](O)[C@H](NC(=O)c3ccccc3)C(C)(C)[C@@H]21
InChIInChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1
InChIKeyDMWFVSJPHMUFEL-NYTMBKBPSA-N
XLogP5.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate with MolForge

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Related Compounds

Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzoylamino-17-((S)-1-dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester
CID 15043261
[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate
CID 44566297
[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-5-acetyloxy-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate
CID 21591143
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[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate
CID 10415806
N-[(4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 15462670
[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate
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[(1S,2R,5R,6S,8R,9S,10R,17R,20R)-20-benzamido-9-[(1S)-1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-dien-8-yl] acetate
CID 163187506
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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The IUPAC name of [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate (CID 10840694) is [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate.
What is the SMILES notation for [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The canonical SMILES for [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)N(C)C)CC[C@@]23C)CC2=C[C@@H](O)[C@H](NC(=O)c3ccccc3)C(C)(C)[C@@H]21.
What is the InChIKey of [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The InChIKey is DMWFVSJPHMUFEL-NYTMBKBPSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1.
What are the key properties of [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate has a molecular weight of 564.81 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate is sourced from PubChem (CID 10840694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).