2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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

C33H52O6 — CID 57110617

IUPAC2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)OCC(O)CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C33H52O6/c1-28(2)24-8-11-33(7)26(31(24,5)10-9-25(28)37)23(36)16-21-22-17-30(4,27(38)39-19-20(35)18-34)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35,37H,8-15,17-19H2,1-7H3/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1
InChIKeyNNYMAFQJECSMTN-YZADGDQXSA-N
MW544.77 g/mol
LogP5.22
Rot. Bonds4

About 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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

2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 (PubChem CID 57110617) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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.

Molecular Properties

Compound Name2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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
PubChem CID57110617
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)OCC(O)CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C33H52O6/c1-28(2)24-8-11-33(7)26(31(24,5)10-9-25(28)37)23(36)16-21-22-17-30(4,27(38)39-19-20(35)18-34)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35,37H,8-15,17-19H2,1-7H3/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1
InChIKeyNNYMAFQJECSMTN-YZADGDQXSA-N
XLogP5.22
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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?
The IUPAC name of 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 57110617) is 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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.
What is the SMILES notation for 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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?
The canonical SMILES for 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)OCC(O)CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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?
The InChIKey is NNYMAFQJECSMTN-YZADGDQXSA-N. The full InChI is InChI=1S/C33H52O6/c1-28(2)24-8-11-33(7)26(31(24,5)10-9-25(28)37)23(36)16-21-22-17-30(4,27(38)39-19-20(35)18-34)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35,37H,8-15,17-19H2,1-7H3/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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?
2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 has a molecular weight of 544.77 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 is sourced from PubChem (CID 57110617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).