methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

C31H47BrO3 — CID 69017189

IUPACmethyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
SMILESCOC(=O)C1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1Br
InChIInChI=1S/C31H47BrO3/c1-18-9-12-27(3)15-16-29(5)20(24(27)19(18)2)17-21(33)25-28(4)13-11-23(32)31(7,26(34)35-8)22(28)10-14-30(25,29)6/h17-19,22-25H,9-16H2,1-8H3/t18-,19+,22?,23-,24+,25-,27-,28+,29-,30-,31?/m1/s1
InChIKeyMPTQTNWCBIBAAY-GRFAYFDHSA-N
MW547.62 g/mol
LogP7.76
Rot. Bonds1

About methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate (PubChem CID 69017189) has the molecular formula C31H47BrO3 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
PubChem CID69017189
Molecular FormulaC31H47BrO3
Molecular Weight547.62 g/mol
Exact Mass546.27
IUPAC Namemethyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
SMILESCOC(=O)C1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1Br
InChIInChI=1S/C31H47BrO3/c1-18-9-12-27(3)15-16-29(5)20(24(27)19(18)2)17-21(33)25-28(4)13-11-23(32)31(7,26(34)35-8)22(28)10-14-30(25,29)6/h17-19,22-25H,9-16H2,1-8H3/t18-,19+,22?,23-,24+,25-,27-,28+,29-,30-,31?/m1/s1
InChIKeyMPTQTNWCBIBAAY-GRFAYFDHSA-N
XLogP7.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate with MolForge

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Related Compounds

(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 123908524
(3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 171748718
(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 124526929
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 11168203
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-carbamoyl-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 118728747
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetamido-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 118728753
methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 118737118
[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 66725486
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,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-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 91349776
methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 118737119
(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
CID 162789855
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 11548757

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?
The IUPAC name of methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate (CID 69017189) is methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate.
What is the SMILES notation for methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?
The canonical SMILES for methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate is COC(=O)C1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1Br.
What is the InChIKey of methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?
The InChIKey is MPTQTNWCBIBAAY-GRFAYFDHSA-N. The full InChI is InChI=1S/C31H47BrO3/c1-18-9-12-27(3)15-16-29(5)20(24(27)19(18)2)17-21(33)25-28(4)13-11-23(32)31(7,26(34)35-8)22(28)10-14-30(25,29)6/h17-19,22-25H,9-16H2,1-8H3/t18-,19+,22?,23-,24+,25-,27-,28+,29-,30-,31?/m1/s1.
What are the key properties of methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?
methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate is sourced from PubChem (CID 69017189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).