(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

C36H57NO7 — CID 154634571

IUPAC(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
SMILESCN(CC(=O)O)CC(O)CO[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C36H57NO7/c1-31(2)26-9-12-36(7)29(34(26,5)11-10-27(31)44-21-22(38)19-37(8)20-28(40)41)25(39)17-23-24-18-33(4,30(42)43)14-13-32(24,3)15-16-35(23,36)6/h17,22,24,26-27,29,38H,9-16,18-21H2,1-8H3,(H,40,41)(H,42,43)/t22?,24-,26-,27-,29+,32+,33-,34-,35+,36+/m0/s1
InChIKeyFKKFSJGYUYINRC-CXNINDPUSA-N
MW615.85 g/mol
LogP5.81
Rot. Bonds8

About (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

(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 (PubChem CID 154634571) has the molecular formula C36H57NO7 and a molecular weight of 615.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154634571
Molecular FormulaC36H57NO7
Molecular Weight615.85 g/mol
Exact Mass615.41
IUPAC Name(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
SMILESCN(CC(=O)O)CC(O)CO[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C36H57NO7/c1-31(2)26-9-12-36(7)29(34(26,5)11-10-27(31)44-21-22(38)19-37(8)20-28(40)41)25(39)17-23-24-18-33(4,30(42)43)14-13-32(24,3)15-16-35(23,36)6/h17,22,24,26-27,29,38H,9-16,18-21H2,1-8H3,(H,40,41)(H,42,43)/t22?,24-,26-,27-,29+,32+,33-,34-,35+,36+/m0/s1
InChIKeyFKKFSJGYUYINRC-CXNINDPUSA-N
XLogP5.81
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.85
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
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CID 154634546
(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,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
disodium;(2S,4aS,6aR,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;hydride
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CID 101120606
(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
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CID 145109788
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CC(=O)O)CC(O)CO[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (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?
The InChIKey is FKKFSJGYUYINRC-CXNINDPUSA-N. The full InChI is InChI=1S/C36H57NO7/c1-31(2)26-9-12-36(7)29(34(26,5)11-10-27(31)44-21-22(38)19-37(8)20-28(40)41)25(39)17-23-24-18-33(4,30(42)43)14-13-32(24,3)15-16-35(23,36)6/h17,22,24,26-27,29,38H,9-16,18-21H2,1-8H3,(H,40,41)(H,42,43)/t22?,24-,26-,27-,29+,32+,33-,34-,35+,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 615.85 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154634571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).