(1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one

C20H28O7 — CID 162857332

IUPAC(1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one
SMILESCC1(C)[C@@H]2C[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@H](O)[C@H]4[C@]34CO[C@H](O2)[C@H]14)[C@](C)(O)[C@H]5O
InChIInChI=1S/C20H28O7/c1-17(2)10-5-11-20(7-25-14(26-10)13(17)20)12-9(21)4-8-6-19(12,16(23)27-11)15(22)18(8,3)24/h8-15,21-22,24H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13-,14-,15-,18+,19+,20+/m1/s1
InChIKeyBGFHWYWPPMAGAE-RVCFVCNJSA-N
MW380.44 g/mol
LogP0.20
Rot. Bonds

About (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one

(1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one (PubChem CID 162857332) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one.

Molecular Properties

Compound Name(1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one
PubChem CID162857332
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one
SMILESCC1(C)[C@@H]2C[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@H](O)[C@H]4[C@]34CO[C@H](O2)[C@H]14)[C@](C)(O)[C@H]5O
InChIInChI=1S/C20H28O7/c1-17(2)10-5-11-20(7-25-14(26-10)13(17)20)12-9(21)4-8-6-19(12,16(23)27-11)15(22)18(8,3)24/h8-15,21-22,24H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13-,14-,15-,18+,19+,20+/m1/s1
InChIKeyBGFHWYWPPMAGAE-RVCFVCNJSA-N
XLogP0.20
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one?
The IUPAC name of (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one (CID 162857332) is (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one.
What is the SMILES notation for (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one?
The canonical SMILES for (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one is CC1(C)[C@@H]2C[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@H](O)[C@H]4[C@]34CO[C@H](O2)[C@H]14)[C@](C)(O)[C@H]5O.
What is the InChIKey of (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one?
The InChIKey is BGFHWYWPPMAGAE-RVCFVCNJSA-N. The full InChI is InChI=1S/C20H28O7/c1-17(2)10-5-11-20(7-25-14(26-10)13(17)20)12-9(21)4-8-6-19(12,16(23)27-11)15(22)18(8,3)24/h8-15,21-22,24H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13-,14-,15-,18+,19+,20+/m1/s1.
What are the key properties of (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one?
(1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one has a molecular weight of 380.44 g/mol, XLogP of 0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,8R,9R,12S,13S,14S,16S,17S,18S)-14,17,18-trihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.16,9.01,13.04,12.08,12]icosan-2-one is sourced from PubChem (CID 162857332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).