(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

C38H54O8Si — CID 54672442

IUPAC(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESC=C[C@H](O)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C38H54O8Si/c1-9-27(39)29-24(5)31(40)35(8)20-21-36-23-37(46-47(10-2,11-3)12-4)28(34(6,7)44-33(37)41)19-18-26(36)32(38(42,45-36)30(29)35)43-22-25-16-14-13-15-17-25/h9,13-18,24,27-30,32,39,42H,1,10-12,19-23H2,2-8H3/t24-,27-,28-,29+,30-,32-,35-,36-,37+,38-/m0/s1
InChIKeyPGZUXJAFSGOKGP-XSFLNKSPSA-N
MW666.93 g/mol
LogP6.26
Rot. Bonds10

About (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (PubChem CID 54672442) has the molecular formula C38H54O8Si and a molecular weight of 666.93 g/mol. Its IUPAC name is (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.

Molecular Properties

Compound Name(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
PubChem CID54672442
Molecular FormulaC38H54O8Si
Molecular Weight666.93 g/mol
Exact Mass666.36
IUPAC Name(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESC=C[C@H](O)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C38H54O8Si/c1-9-27(39)29-24(5)31(40)35(8)20-21-36-23-37(46-47(10-2,11-3)12-4)28(34(6,7)44-33(37)41)19-18-26(36)32(38(42,45-36)30(29)35)43-22-25-16-14-13-15-17-25/h9,13-18,24,27-30,32,39,42H,1,10-12,19-23H2,2-8H3/t24-,27-,28-,29+,30-,32-,35-,36-,37+,38-/m0/s1
InChIKeyPGZUXJAFSGOKGP-XSFLNKSPSA-N
XLogP6.26
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.93
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The IUPAC name of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (CID 54672442) is (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-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,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The canonical SMILES for (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is C=C[C@H](O)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12.
What is the InChIKey of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The InChIKey is PGZUXJAFSGOKGP-XSFLNKSPSA-N. The full InChI is InChI=1S/C38H54O8Si/c1-9-27(39)29-24(5)31(40)35(8)20-21-36-23-37(46-47(10-2,11-3)12-4)28(34(6,7)44-33(37)41)19-18-26(36)32(38(42,45-36)30(29)35)43-22-25-16-14-13-15-17-25/h9,13-18,24,27-30,32,39,42H,1,10-12,19-23H2,2-8H3/t24-,27-,28-,29+,30-,32-,35-,36-,37+,38-/m0/s1.
What are the key properties of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione has a molecular weight of 666.93 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is sourced from PubChem (CID 54672442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).