(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H56O8 — CID 174062066

IUPAC(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC([C@@H]6OC(C(=O)O)[C@H](O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H56O8/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(21(36)18-31)8-9-23-33(5)12-10-20(32(3,4)22(33)11-13-35(23,34)7)27-25(38)24(37)26(39)28(44-27)29(40)41/h8,20-28,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20?,21?,22?,23?,24?,25?,26-,27+,28?,33+,34-,35-,36+/m1/s1
InChIKeyBKGFNFUGHCLRHR-MVHUREAZSA-N
MW616.84 g/mol
LogP5.42
Rot. Bonds3

About (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174062066) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID174062066
Molecular FormulaC36H56O8
Molecular Weight616.84 g/mol
Exact Mass616.40
IUPAC Name(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC([C@@H]6OC(C(=O)O)[C@H](O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H56O8/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(21(36)18-31)8-9-23-33(5)12-10-20(32(3,4)22(33)11-13-35(23,34)7)27-25(38)24(37)26(39)28(44-27)29(40)41/h8,20-28,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20?,21?,22?,23?,24?,25?,26-,27+,28?,33+,34-,35-,36+/m1/s1
InChIKeyBKGFNFUGHCLRHR-MVHUREAZSA-N
XLogP5.42
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162925485
(2S,3S,4S,5R,6S)-6-[[(4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102469657
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 102404550
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,8aS,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162995320
(4aS,6aR,6bS,10R,11R,12aR)-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-carboxylic acid
CID 166045615
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-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-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-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-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aS,10R,11S,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-carboxylic acid
CID 162956516
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-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-carboxylic acid
CID 162956510
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 44566867
(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
CID 174061971

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174062066) is (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC([C@@H]6OC(C(=O)O)[C@H](O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BKGFNFUGHCLRHR-MVHUREAZSA-N. The full InChI is InChI=1S/C36H56O8/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(21(36)18-31)8-9-23-33(5)12-10-20(32(3,4)22(33)11-13-35(23,34)7)27-25(38)24(37)26(39)28(44-27)29(40)41/h8,20-28,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20?,21?,22?,23?,24?,25?,26-,27+,28?,33+,34-,35-,36+/m1/s1.
What are the key properties of (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 616.84 g/mol, XLogP of 5.42, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174062066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).