(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

C34H40O9 — CID 139255312

IUPAC(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESCC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]6(O)C(=O)OC(C)(C)[C@@H]6CC=C4[C@H](OCc4ccccc4)[C@@](O)(O5)[C@@H]23)OC1=O
InChIInChI=1S/C34H40O9/c1-18-15-22(41-28(18)36)24-19(2)26(35)31(5)13-14-32-17-33(38)23(30(3,4)42-29(33)37)12-11-21(32)27(34(39,43-32)25(24)31)40-16-20-9-7-6-8-10-20/h6-11,15,19,22-25,27,38-39H,12-14,16-17H2,1-5H3/t19-,22-,23-,24+,25-,27-,31-,32-,33+,34-/m0/s1
InChIKeyVSLCBXCDAKGWDR-TXONQXCDSA-N
MW592.69 g/mol
LogP3.56
Rot. Bonds4

About (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (PubChem CID 139255312) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.

Molecular Properties

Compound Name(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
PubChem CID139255312
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Name(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESCC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]6(O)C(=O)OC(C)(C)[C@@H]6CC=C4[C@H](OCc4ccccc4)[C@@](O)(O5)[C@@H]23)OC1=O
InChIInChI=1S/C34H40O9/c1-18-15-22(41-28(18)36)24-19(2)26(35)31(5)13-14-32-17-33(38)23(30(3,4)42-29(33)37)12-11-21(32)27(34(39,43-32)25(24)31)40-16-20-9-7-6-8-10-20/h6-11,15,19,22-25,27,38-39H,12-14,16-17H2,1-5H3/t19-,22-,23-,24+,25-,27-,31-,32-,33+,34-/m0/s1
InChIKeyVSLCBXCDAKGWDR-TXONQXCDSA-N
XLogP3.56
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione 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 (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The IUPAC name of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (CID 139255312) is (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.
What is the SMILES notation for (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The canonical SMILES for (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is CC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]6(O)C(=O)OC(C)(C)[C@@H]6CC=C4[C@H](OCc4ccccc4)[C@@](O)(O5)[C@@H]23)OC1=O.
What is the InChIKey of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The InChIKey is VSLCBXCDAKGWDR-TXONQXCDSA-N. The full InChI is InChI=1S/C34H40O9/c1-18-15-22(41-28(18)36)24-19(2)26(35)31(5)13-14-32-17-33(38)23(30(3,4)42-29(33)37)12-11-21(32)27(34(39,43-32)25(24)31)40-16-20-9-7-6-8-10-20/h6-11,15,19,22-25,27,38-39H,12-14,16-17H2,1-5H3/t19-,22-,23-,24+,25-,27-,31-,32-,33+,34-/m0/s1.
What are the key properties of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione has a molecular weight of 592.69 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is sourced from PubChem (CID 139255312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).