(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol

C20H32O3 — CID 10615674

IUPAC(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol
SMILESCC1(C)C2CC[C@]34C[C@@H]5C[C@H](O[C@]5(C)[C@H]3O)[C@H]4[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H32O3/c1-17(2)13-5-8-20-10-11-9-12(23-19(11,4)16(20)22)15(20)18(13,3)7-6-14(17)21/h11-16,21-22H,5-10H2,1-4H3/t11-,12-,13?,14+,15-,16+,18+,19-,20+/m0/s1
InChIKeySTJHXIUOGTWAJR-DHUCQGHQSA-N
MW320.47 g/mol
LogP3.13
Rot. Bonds

About (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol

(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol (PubChem CID 10615674) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol.

Molecular Properties

Compound Name(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol
PubChem CID10615674
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol
SMILESCC1(C)C2CC[C@]34C[C@@H]5C[C@H](O[C@]5(C)[C@H]3O)[C@H]4[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H32O3/c1-17(2)13-5-8-20-10-11-9-12(23-19(11,4)16(20)22)15(20)18(13,3)7-6-14(17)21/h11-16,21-22H,5-10H2,1-4H3/t11-,12-,13?,14+,15-,16+,18+,19-,20+/m0/s1
InChIKeySTJHXIUOGTWAJR-DHUCQGHQSA-N
XLogP3.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol with MolForge

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Related Compounds

(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
CID 102004619
(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 44566690
17-(6,6-dimethyloxan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162937146
(3S,6aR,6bS,8aR,14R,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 90657943
(1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol
CID 162937339
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
(1R,4R,6S,9R,10S,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162948206
(3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 14587770
(3R,8R,10S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 157054526
(3S,4aR,6aR,6bR,8aS,11S,12aS,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 16745530
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
CID 163094607

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol?
The IUPAC name of (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol (CID 10615674) is (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol.
What is the SMILES notation for (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol?
The canonical SMILES for (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol is CC1(C)C2CC[C@]34C[C@@H]5C[C@H](O[C@]5(C)[C@H]3O)[C@H]4[C@]2(C)CC[C@H]1O.
What is the InChIKey of (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol?
The InChIKey is STJHXIUOGTWAJR-DHUCQGHQSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2)13-5-8-20-10-11-9-12(23-19(11,4)16(20)22)15(20)18(13,3)7-6-14(17)21/h11-16,21-22H,5-10H2,1-4H3/t11-,12-,13?,14+,15-,16+,18+,19-,20+/m0/s1.
What are the key properties of (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol?
(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol has a molecular weight of 320.47 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol is sourced from PubChem (CID 10615674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).