(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

C37H51BrO4 — CID 122195578

IUPAC(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
SMILESCC1(C)[C@@H](OCc2ccc(Br)cc2)CC[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]12
InChIInChI=1S/C37H51BrO4/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)42-22-23-8-10-24(38)11-9-23)27(39)20-25-26-21-34(4,31(40)41)17-16-33(26,3)18-19-36(25,37)6/h8-11,20,26,28-30H,12-19,21-22H2,1-7H3,(H,40,41)/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyGTULQADDBUHUNK-CJBAOGIUSA-N
MW639.72 g/mol
LogP9.40
Rot. Bonds4

About (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

(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 (PubChem CID 122195578) has the molecular formula C37H51BrO4 and a molecular weight of 639.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122195578
Molecular FormulaC37H51BrO4
Molecular Weight639.72 g/mol
Exact Mass638.30
IUPAC Name(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
SMILESCC1(C)[C@@H](OCc2ccc(Br)cc2)CC[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]12
InChIInChI=1S/C37H51BrO4/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)42-22-23-8-10-24(38)11-9-23)27(39)20-25-26-21-34(4,31(40)41)17-16-33(26,3)18-19-36(25,37)6/h8-11,20,26,28-30H,12-19,21-22H2,1-7H3,(H,40,41)/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyGTULQADDBUHUNK-CJBAOGIUSA-N
XLogP9.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122195570
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CID 163030196
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H](OCc2ccc(Br)cc2)CC[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]12.
What is the InChIKey of (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?
The InChIKey is GTULQADDBUHUNK-CJBAOGIUSA-N. The full InChI is InChI=1S/C37H51BrO4/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)42-22-23-8-10-24(38)11-9-23)27(39)20-25-26-21-34(4,31(40)41)17-16-33(26,3)18-19-36(25,37)6/h8-11,20,26,28-30H,12-19,21-22H2,1-7H3,(H,40,41)/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.72 g/mol, XLogP of 9.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122195578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).