[(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate

C33H46O7 — CID 162937472

IUPAC[(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate
SMILESCO[C@]12C[C@H](O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(OC(C)=O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@@H]3[C@@H]1C)C(C)(C)O2
InChIInChI=1S/C33H46O7/c1-17-26-22(39-25-16-33(17,37-10)40-29(25,5)6)14-30(7)23-12-11-19-20(32(23,9)24(35)15-31(26,30)8)13-21(38-18(2)34)27(36)28(19,3)4/h11,13,17,20,22-23,25-26H,12,14-16H2,1-10H3/t17-,20+,22+,23-,25-,26+,30-,31+,32-,33-/m0/s1
InChIKeyXCUUDIDFLXWWMB-NWCPQYPPSA-N
MW554.72 g/mol
LogP5.56
Rot. Bonds2

About [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate

[(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate (PubChem CID 162937472) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate
PubChem CID162937472
Molecular FormulaC33H46O7
Molecular Weight554.72 g/mol
Exact Mass554.32
IUPAC Name[(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate
SMILESCO[C@]12C[C@H](O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(OC(C)=O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@@H]3[C@@H]1C)C(C)(C)O2
InChIInChI=1S/C33H46O7/c1-17-26-22(39-25-16-33(17,37-10)40-29(25,5)6)14-30(7)23-12-11-19-20(32(23,9)24(35)15-31(26,30)8)13-21(38-18(2)34)27(36)28(19,3)4/h11,13,17,20,22-23,25-26H,12,14-16H2,1-10H3/t17-,20+,22+,23-,25-,26+,30-,31+,32-,33-/m0/s1
InChIKeyXCUUDIDFLXWWMB-NWCPQYPPSA-N
XLogP5.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate (CID 162937472) is [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate is CO[C@]12C[C@H](O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(OC(C)=O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@@H]3[C@@H]1C)C(C)(C)O2.
What is the InChIKey of [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate?
The InChIKey is XCUUDIDFLXWWMB-NWCPQYPPSA-N. The full InChI is InChI=1S/C33H46O7/c1-17-26-22(39-25-16-33(17,37-10)40-29(25,5)6)14-30(7)23-12-11-19-20(32(23,9)24(35)15-31(26,30)8)13-21(38-18(2)34)27(36)28(19,3)4/h11,13,17,20,22-23,25-26H,12,14-16H2,1-10H3/t17-,20+,22+,23-,25-,26+,30-,31+,32-,33-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate?
[(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate has a molecular weight of 554.72 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7R,8R,16S,17S,19R,21S)-1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl] acetate is sourced from PubChem (CID 162937472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).