[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate

C30H37NO7 — CID 131875473

IUPAC[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)C23[C@H](OC(C)=O)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O
InChIInChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9-/t15-,16+,20-,21-,22-,23+,24+,26+,27+,29-,30?/m0/s1
InChIKeyWHJRAYUHVRYTTH-SNEPHPNJSA-N
MW523.63 g/mol
LogP2.13
Rot. Bonds3

About [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate

[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate (PubChem CID 131875473) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
PubChem CID131875473
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Name[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)C23[C@H](OC(C)=O)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O
InChIInChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9-/t15-,16+,20-,21-,22-,23+,24+,26+,27+,29-,30?/m0/s1
InChIKeyWHJRAYUHVRYTTH-SNEPHPNJSA-N
XLogP2.13
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.13
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,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate?
The IUPAC name of [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate (CID 131875473) is [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate is C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)C23[C@H](OC(C)=O)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O.
What is the InChIKey of [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate?
The InChIKey is WHJRAYUHVRYTTH-SNEPHPNJSA-N. The full InChI is InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9-/t15-,16+,20-,21-,22-,23+,24+,26+,27+,29-,30?/m0/s1.
What are the key properties of [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate?
[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate has a molecular weight of 523.63 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate is sourced from PubChem (CID 131875473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).