N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide

C33H46N2O4 — CID 53316924

IUPACN-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@]5(C)CO[C@]4(C=C[C@@H]5NC(=O)c4ccccc4)CC3=CC[C@]12C)N(C)C
InChIInChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1
InChIKeyFBMFMDSVTBIJPB-CKTRUMDJSA-N
MW534.74 g/mol
LogP4.19
Rot. Bonds4

About N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide

N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide (PubChem CID 53316924) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide
PubChem CID53316924
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC NameN-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@]5(C)CO[C@]4(C=C[C@@H]5NC(=O)c4ccccc4)CC3=CC[C@]12C)N(C)C
InChIInChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1
InChIKeyFBMFMDSVTBIJPB-CKTRUMDJSA-N
XLogP4.19
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide?
The IUPAC name of N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide (CID 53316924) is N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide.
What is the SMILES notation for N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide?
The canonical SMILES for N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@]5(C)CO[C@]4(C=C[C@@H]5NC(=O)c4ccccc4)CC3=CC[C@]12C)N(C)C.
What is the InChIKey of N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide?
The InChIKey is FBMFMDSVTBIJPB-CKTRUMDJSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1.
What are the key properties of N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide?
N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide has a molecular weight of 534.74 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide is sourced from PubChem (CID 53316924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).