(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one

C20H32O4 — CID 102056174

IUPAC(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC[C@@H](C[C@H]12)[C@](O)(CO)C3
InChIInChI=1S/C20H32O4/c1-17(2)15(23)5-6-18(3)14-8-12-4-7-19(14,9-13(22)16(17)18)10-20(12,24)11-21/h12-14,16,21-22,24H,4-11H2,1-3H3/t12-,13+,14-,16+,18-,19+,20+/m0/s1
InChIKeyMIGVEZTXNXZEOW-FTLCDWARSA-N
MW336.47 g/mol
LogP2.29
Rot. Bonds1

About (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one

(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one (PubChem CID 102056174) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one.

Molecular Properties

Compound Name(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
PubChem CID102056174
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC[C@@H](C[C@H]12)[C@](O)(CO)C3
InChIInChI=1S/C20H32O4/c1-17(2)15(23)5-6-18(3)14-8-12-4-7-19(14,9-13(22)16(17)18)10-20(12,24)11-21/h12-14,16,21-22,24H,4-11H2,1-3H3/t12-,13+,14-,16+,18-,19+,20+/m0/s1
InChIKeyMIGVEZTXNXZEOW-FTLCDWARSA-N
XLogP2.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-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

(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
CID 74111381
(1S,4S,9S,10R,12S,13R)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid
CID 23281037
(4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
CID 162961980
(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 122179215
(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 11720063
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11501148
(5S,6S,8R,9R,10R,13S,14S,17S)-17-[(2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91613138

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one?
The IUPAC name of (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one (CID 102056174) is (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one.
What is the SMILES notation for (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one?
The canonical SMILES for (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one is CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC[C@@H](C[C@H]12)[C@](O)(CO)C3.
What is the InChIKey of (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one?
The InChIKey is MIGVEZTXNXZEOW-FTLCDWARSA-N. The full InChI is InChI=1S/C20H32O4/c1-17(2)15(23)5-6-18(3)14-8-12-4-7-19(14,9-13(22)16(17)18)10-20(12,24)11-21/h12-14,16,21-22,24H,4-11H2,1-3H3/t12-,13+,14-,16+,18-,19+,20+/m0/s1.
What are the key properties of (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one?
(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one has a molecular weight of 336.47 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one is sourced from PubChem (CID 102056174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).