(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione

C20H28O3 — CID 23412577

IUPAC(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C[C@@H]4C5C(=O)[C@]3(CC[C@@H]12)[C@@H](O)[C@]54C
InChIInChI=1S/C20H28O3/c1-17(2)11-5-8-20-12(18(11,3)7-6-13(17)21)9-10-14(15(20)22)19(10,4)16(20)23/h10-12,14,16,23H,5-9H2,1-4H3/t10-,11+,12-,14?,16+,18+,19+,20-/m1/s1
InChIKeyNWOOYBPWWPOWNL-VCONPPKVSA-N
MW316.44 g/mol
LogP2.99
Rot. Bonds

About (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione

(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione (PubChem CID 23412577) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione.

Molecular Properties

Compound Name(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
PubChem CID23412577
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C[C@@H]4C5C(=O)[C@]3(CC[C@@H]12)[C@@H](O)[C@]54C
InChIInChI=1S/C20H28O3/c1-17(2)11-5-8-20-12(18(11,3)7-6-13(17)21)9-10-14(15(20)22)19(10,4)16(20)23/h10-12,14,16,23H,5-9H2,1-4H3/t10-,11+,12-,14?,16+,18+,19+,20-/m1/s1
InChIKeyNWOOYBPWWPOWNL-VCONPPKVSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione with MolForge

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Related Compounds

(1R,4S,5R,7S,10R,11S,13S,14R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
CID 23412581
(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
CID 23412566
(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
CID 102056171
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
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
(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
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
15-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 78385083
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione?
The IUPAC name of (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione (CID 23412577) is (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione.
What is the SMILES notation for (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione?
The canonical SMILES for (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione is CC1(C)C(=O)CC[C@]2(C)[C@H]3C[C@@H]4C5C(=O)[C@]3(CC[C@@H]12)[C@@H](O)[C@]54C.
What is the InChIKey of (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione?
The InChIKey is NWOOYBPWWPOWNL-VCONPPKVSA-N. The full InChI is InChI=1S/C20H28O3/c1-17(2)11-5-8-20-12(18(11,3)7-6-13(17)21)9-10-14(15(20)22)19(10,4)16(20)23/h10-12,14,16,23H,5-9H2,1-4H3/t10-,11+,12-,14?,16+,18+,19+,20-/m1/s1.
What are the key properties of (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione?
(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione has a molecular weight of 316.44 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione is sourced from PubChem (CID 23412577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).