2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate

C34H54O6 — CID 57220755

IUPAC2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(C(=O)OCC(O)CO)C[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C34H54O6/c1-29(2)11-12-31(5)13-14-32(6)21(23(31)17-29)15-24(37)27-33(32,7)10-9-25-30(3,4)26(38)16-22(34(25,27)8)28(39)40-19-20(36)18-35/h15,20,22-23,25-27,35-36,38H,9-14,16-19H2,1-8H3/t20?,22?,23-,25?,26+,27?,31-,32-,33-,34+/m1/s1
InChIKeyZKBVNUXFXJIYSQ-KWTZILGGSA-N
MW558.80 g/mol
LogP5.47
Rot. Bonds4

About 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate

2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate (PubChem CID 57220755) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate
PubChem CID57220755
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(C(=O)OCC(O)CO)C[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C34H54O6/c1-29(2)11-12-31(5)13-14-32(6)21(23(31)17-29)15-24(37)27-33(32,7)10-9-25-30(3,4)26(38)16-22(34(25,27)8)28(39)40-19-20(36)18-35/h15,20,22-23,25-27,35-36,38H,9-14,16-19H2,1-8H3/t20?,22?,23-,25?,26+,27?,31-,32-,33-,34+/m1/s1
InChIKeyZKBVNUXFXJIYSQ-KWTZILGGSA-N
XLogP5.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate with MolForge

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Related Compounds

(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-(2,3-dihydroxypropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67583979
(3S,6aR,6bS,8aR,12aS,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 69024746
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
ethyl (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 71091041
octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 10240396
(4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(2-hydroxyacetyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 159548915
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate (CID 57220755) is 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate is CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(C(=O)OCC(O)CO)C[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate?
The InChIKey is ZKBVNUXFXJIYSQ-KWTZILGGSA-N. The full InChI is InChI=1S/C34H54O6/c1-29(2)11-12-31(5)13-14-32(6)21(23(31)17-29)15-24(37)27-33(32,7)10-9-25-30(3,4)26(38)16-22(34(25,27)8)28(39)40-19-20(36)18-35/h15,20,22-23,25-27,35-36,38H,9-14,16-19H2,1-8H3/t20?,22?,23-,25?,26+,27?,31-,32-,33-,34+/m1/s1.
What are the key properties of 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate?
2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate has a molecular weight of 558.80 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate is sourced from PubChem (CID 57220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).