(1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

C33H52O7 — CID 12044242

IUPAC(1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C33H52O7/c1-18(2)10-11-26-32(9,40-29(5,6)39-26)25-12-13-33(36)20-14-21(34)19-15-23-24(38-28(3,4)37-23)17-30(19,7)27(20)22(35)16-31(25,33)8/h14,18-19,22-27,35-36H,10-13,15-17H2,1-9H3/t19-,22+,23+,24-,25-,26+,27+,30-,31+,32+,33+/m0/s1
InChIKeyPAYRGVCZJJHSFE-MPQXGJTKSA-N
MW560.77 g/mol
LogP5.31
Rot. Bonds4

About (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

(1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (PubChem CID 12044242) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

Molecular Properties

Compound Name(1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
PubChem CID12044242
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name(1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C33H52O7/c1-18(2)10-11-26-32(9,40-29(5,6)39-26)25-12-13-33(36)20-14-21(34)19-15-23-24(38-28(3,4)37-23)17-30(19,7)27(20)22(35)16-31(25,33)8/h14,18-19,22-27,35-36H,10-13,15-17H2,1-9H3/t19-,22+,23+,24-,25-,26+,27+,30-,31+,32+,33+/m0/s1
InChIKeyPAYRGVCZJJHSFE-MPQXGJTKSA-N
XLogP5.31
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The IUPAC name of (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (CID 12044242) is (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.
What is the SMILES notation for (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The canonical SMILES for (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is CC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The InChIKey is PAYRGVCZJJHSFE-MPQXGJTKSA-N. The full InChI is InChI=1S/C33H52O7/c1-18(2)10-11-26-32(9,40-29(5,6)39-26)25-12-13-33(36)20-14-21(34)19-15-23-24(38-28(3,4)37-23)17-30(19,7)27(20)22(35)16-31(25,33)8/h14,18-19,22-27,35-36H,10-13,15-17H2,1-9H3/t19-,22+,23+,24-,25-,26+,27+,30-,31+,32+,33+/m0/s1.
What are the key properties of (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
(1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one has a molecular weight of 560.77 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R,10R,14S,17S,18R,20R)-14,20-dihydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is sourced from PubChem (CID 12044242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).