(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

C33H52O6 — CID 67583979

IUPAC(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
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCC(O)CO
InChIInChI=1S/C33H52O6/c1-28(2)24-8-11-33(7)26(31(24,5)10-9-25(28)39-19-20(35)18-34)23(36)16-21-22-17-30(4,27(37)38)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35H,8-15,17-19H2,1-7H3,(H,37,38)/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1
InChIKeyACHZWKIONCKTEC-YZADGDQXSA-N
MW544.77 g/mol
LogP5.79
Rot. Bonds5

About (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

(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 (PubChem CID 67583979) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67583979
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name(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
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCC(O)CO
InChIInChI=1S/C33H52O6/c1-28(2)24-8-11-33(7)26(31(24,5)10-9-25(28)39-19-20(35)18-34)23(36)16-21-22-17-30(4,27(37)38)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35H,8-15,17-19H2,1-7H3,(H,37,38)/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1
InChIKeyACHZWKIONCKTEC-YZADGDQXSA-N
XLogP5.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-[carboxymethyl(methyl)amino]-2-hydroxypropoxy]-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 154634571
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-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 163030196
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 154634546
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 86628805
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-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 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-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 40884570
(2R,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-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 146036895
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4-bromophenyl)methoxy]-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 122195578
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-3-methylbutanoyl)oxy-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 143538921
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxybenzoyl)oxy-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 145109788
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-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 52947144
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-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 118653312

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCC(O)CO.
What is the InChIKey of (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?
The InChIKey is ACHZWKIONCKTEC-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)39-19-20(35)18-34)23(36)16-21-22-17-30(4,27(37)38)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35H,8-15,17-19H2,1-7H3,(H,37,38)/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.77 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67583979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).