(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione

C41H60O13 — CID 56840359

IUPAC(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
SMILESCOC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H](O)C[C@@H]5[C@@](C)(CO)CCC[C@@]5(C)[C@@H]3C(=O)[C@H](O)[C@@H]2[C@H]4O)C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C(=O)[C@H](O)[C@@H]1[C@H]3O
InChIInChI=1S/C41H60O13/c1-35(15-42)8-6-10-37(3)19(35)12-21(44)40-29(37)27(48)25(46)23(32(40)51)18(31(40)50)14-39(17-54-5)24-26(47)28(49)30-38(4)11-7-9-36(2,16-43)20(38)13-22(45)41(30,33(24)52)34(39)53/h18-26,29-30,32-33,42-47,51-52H,6-17H2,1-5H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,29+,30+,32-,33-,35-,36-,37-,38-,39-,40-,41+/m1/s1
InChIKeyPJWKRGDCECEEDO-NRGHLMFSSA-N
MW760.92 g/mol
LogP-0.02
Rot. Bonds6

About (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione

(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione (PubChem CID 56840359) has the molecular formula C41H60O13 and a molecular weight of 760.92 g/mol. Its IUPAC name is (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione.

Molecular Properties

Compound Name(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
PubChem CID56840359
Molecular FormulaC41H60O13
Molecular Weight760.92 g/mol
Exact Mass760.40
IUPAC Name(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
SMILESCOC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H](O)C[C@@H]5[C@@](C)(CO)CCC[C@@]5(C)[C@@H]3C(=O)[C@H](O)[C@@H]2[C@H]4O)C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C(=O)[C@H](O)[C@@H]1[C@H]3O
InChIInChI=1S/C41H60O13/c1-35(15-42)8-6-10-37(3)19(35)12-21(44)40-29(37)27(48)25(46)23(32(40)51)18(31(40)50)14-39(17-54-5)24-26(47)28(49)30-38(4)11-7-9-36(2,16-43)20(38)13-22(45)41(30,33(24)52)34(39)53/h18-26,29-30,32-33,42-47,51-52H,6-17H2,1-5H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,29+,30+,32-,33-,35-,36-,37-,38-,39-,40-,41+/m1/s1
InChIKeyPJWKRGDCECEEDO-NRGHLMFSSA-N
XLogP-0.02
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 5-0.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione with MolForge

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Related Compounds

[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162920680
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
(1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one
CID 162887726
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 75224310
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
(1S,2S,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
CID 163009393
(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 45378682
[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162892483
(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162981684

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione?
The IUPAC name of (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione (CID 56840359) is (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione.
What is the SMILES notation for (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione?
The canonical SMILES for (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione is COC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H](O)C[C@@H]5[C@@](C)(CO)CCC[C@@]5(C)[C@@H]3C(=O)[C@H](O)[C@@H]2[C@H]4O)C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C(=O)[C@H](O)[C@@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione?
The InChIKey is PJWKRGDCECEEDO-NRGHLMFSSA-N. The full InChI is InChI=1S/C41H60O13/c1-35(15-42)8-6-10-37(3)19(35)12-21(44)40-29(37)27(48)25(46)23(32(40)51)18(31(40)50)14-39(17-54-5)24-26(47)28(49)30-38(4)11-7-9-36(2,16-43)20(38)13-22(45)41(30,33(24)52)34(39)53/h18-26,29-30,32-33,42-47,51-52H,6-17H2,1-5H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,29+,30+,32-,33-,35-,36-,37-,38-,39-,40-,41+/m1/s1.
What are the key properties of (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione?
(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione has a molecular weight of 760.92 g/mol, XLogP of -0.02, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione is sourced from PubChem (CID 56840359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).