dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate

C32H48O6 — CID 162927339

IUPACdimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C=C1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48O6/c1-27(2)13-15-32(26(36)38-8)16-14-29(4)19(20(32)17-27)9-10-22-28(3)18-21(33)24(34)31(6,25(35)37-7)23(28)11-12-30(22,29)5/h9,17,21-24,33-34H,10-16,18H2,1-8H3/t21-,22-,23+,24+,28-,29-,30-,31-,32+/m1/s1
InChIKeyICEDCLBIBFDMQN-ABMSEWHWSA-N
MW528.73 g/mol
LogP5.37
Rot. Bonds2

About dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate

dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate (PubChem CID 162927339) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate
PubChem CID162927339
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Namedimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C=C1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48O6/c1-27(2)13-15-32(26(36)38-8)16-14-29(4)19(20(32)17-27)9-10-22-28(3)18-21(33)24(34)31(6,25(35)37-7)23(28)11-12-30(22,29)5/h9,17,21-24,33-34H,10-16,18H2,1-8H3/t21-,22-,23+,24+,28-,29-,30-,31-,32+/m1/s1
InChIKeyICEDCLBIBFDMQN-ABMSEWHWSA-N
XLogP5.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate with MolForge

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Related Compounds

(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 163043556
dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163057825
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-methoxycarbonyl-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 23259299
methyl (4aS,6aR,6aS,6bR,8aR,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-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,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-carboxylate
CID 162953517
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
(2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
CID 175569197
methyl (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 165342566
methyl (1S,2R,4aS,6aR,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 91191625
methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162964468
3-(8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl)oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 72784515
(2R,3S,4R,6aR,6bS,8aS,11R,12R,14aR,14bR)-3-[(2R,3S,4R,6aR,6bS,8aS,11R,12R,14aR,14bR)-8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 11286168

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate (CID 162927339) is dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate is COC(=O)[C@]12CCC(C)(C)C=C1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate?
The InChIKey is ICEDCLBIBFDMQN-ABMSEWHWSA-N. The full InChI is InChI=1S/C32H48O6/c1-27(2)13-15-32(26(36)38-8)16-14-29(4)19(20(32)17-27)9-10-22-28(3)18-21(33)24(34)31(6,25(35)37-7)23(28)11-12-30(22,29)5/h9,17,21-24,33-34H,10-16,18H2,1-8H3/t21-,22-,23+,24+,28-,29-,30-,31-,32+/m1/s1.
What are the key properties of dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate?
dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate has a molecular weight of 528.73 g/mol, XLogP of 5.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 162927339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).