(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one

C19H30O5 — CID 163076941

IUPAC(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
SMILESCC1(C)[C@H]2CC[C@@]34OC(=O)[C@@](C)(CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@H]4O
InChIInChI=1S/C19H30O5/c1-16(2)11-6-8-19-12(18(11,4)9-10(20)13(16)21)5-7-17(3,14(19)22)15(23)24-19/h10-14,20-22H,5-9H2,1-4H3/t10-,11+,12-,13-,14+,17-,18+,19+/m0/s1
InChIKeyIBFNGDCMVFFJMH-DCMZWLAYSA-N
MW338.44 g/mol
LogP1.63
Rot. Bonds

About (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one

(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one (PubChem CID 163076941) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one.

Molecular Properties

Compound Name(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
PubChem CID163076941
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
SMILESCC1(C)[C@H]2CC[C@@]34OC(=O)[C@@](C)(CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@H]4O
InChIInChI=1S/C19H30O5/c1-16(2)11-6-8-19-12(18(11,4)9-10(20)13(16)21)5-7-17(3,14(19)22)15(23)24-19/h10-14,20-22H,5-9H2,1-4H3/t10-,11+,12-,13-,14+,17-,18+,19+/m0/s1
InChIKeyIBFNGDCMVFFJMH-DCMZWLAYSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol
CID 10541852
(1R,4S,5R,8S,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 163079731
(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid
CID 162915683
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one
CID 10743997
(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid
CID 87892525
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The IUPAC name of (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one (CID 163076941) is (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one.
What is the SMILES notation for (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The canonical SMILES for (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one is CC1(C)[C@H]2CC[C@@]34OC(=O)[C@@](C)(CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@H]4O.
What is the InChIKey of (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The InChIKey is IBFNGDCMVFFJMH-DCMZWLAYSA-N. The full InChI is InChI=1S/C19H30O5/c1-16(2)11-6-8-19-12(18(11,4)9-10(20)13(16)21)5-7-17(3,14(19)22)15(23)24-19/h10-14,20-22H,5-9H2,1-4H3/t10-,11+,12-,13-,14+,17-,18+,19+/m0/s1.
What are the key properties of (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one has a molecular weight of 338.44 g/mol, XLogP of 1.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one is sourced from PubChem (CID 163076941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).