(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one

C33H50O6 — CID 70695338

IUPAC(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-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)C3=CC[C@]12C
InChIInChI=1S/C33H50O6/c1-19(2)10-11-27-32(9,39-29(5,6)38-27)26-13-15-33(35)21-16-23(34)22-17-24-25(37-28(3,4)36-24)18-30(22,7)20(21)12-14-31(26,33)8/h12,16,19,22,24-27,35H,10-11,13-15,17-18H2,1-9H3/t22-,24+,25-,26-,27+,30+,31+,32+,33+/m0/s1
InChIKeyBIXZTVBXBANVPJ-PNGFTVOISA-N
MW542.76 g/mol
LogP6.26
Rot. Bonds4

About (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one

(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one (PubChem CID 70695338) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one.

Molecular Properties

Compound Name(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one
PubChem CID70695338
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Name(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-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)C3=CC[C@]12C
InChIInChI=1S/C33H50O6/c1-19(2)10-11-27-32(9,39-29(5,6)38-27)26-13-15-33(35)21-16-23(34)22-17-24-25(37-28(3,4)36-24)18-30(22,7)20(21)12-14-31(26,33)8/h12,16,19,22,24-27,35H,10-11,13-15,17-18H2,1-9H3/t22-,24+,25-,26-,27+,30+,31+,32+,33+/m0/s1
InChIKeyBIXZTVBXBANVPJ-PNGFTVOISA-N
XLogP6.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one?
The IUPAC name of (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one (CID 70695338) is (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one.
What is the SMILES notation for (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one?
The canonical SMILES for (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-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)C3=CC[C@]12C.
What is the InChIKey of (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one?
The InChIKey is BIXZTVBXBANVPJ-PNGFTVOISA-N. The full InChI is InChI=1S/C33H50O6/c1-19(2)10-11-27-32(9,39-29(5,6)38-27)26-13-15-33(35)21-16-23(34)22-17-24-25(37-28(3,4)36-24)18-30(22,7)20(21)12-14-31(26,33)8/h12,16,19,22,24-27,35H,10-11,13-15,17-18H2,1-9H3/t22-,24+,25-,26-,27+,30+,31+,32+,33+/m0/s1.
What are the key properties of (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one?
(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one has a molecular weight of 542.76 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-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]icosa-1(20),12-dien-11-one is sourced from PubChem (CID 70695338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).