benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C37H50O5 — CID 142548269

IUPACbenzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC12CC[C@](C)(C(=O)OCc3ccccc3)C[C@H]1C1=CC(=O)[C@H]3C(C)(CC[C@@H]4[C@]3(C)CCC(O)[C@@]4(C)C=O)[C@]1(C)CC2
InChIInChI=1S/C37H50O5/c1-32-16-17-33(2,31(41)42-22-24-10-8-7-9-11-24)21-26(32)25-20-27(39)30-34(3)14-13-29(40)35(4,23-38)28(34)12-15-37(30,6)36(25,5)19-18-32/h7-11,20,23,26,28-30,40H,12-19,21-22H2,1-6H3/t26-,28+,29?,30+,32?,33-,34-,35-,36+,37?/m0/s1
InChIKeyFEFKOXOMWMVIHN-MDQGQBIZSA-N
MW574.80 g/mol
LogP7.25
Rot. Bonds4

About benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 142548269) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID142548269
Molecular FormulaC37H50O5
Molecular Weight574.80 g/mol
Exact Mass574.37
IUPAC Namebenzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC12CC[C@](C)(C(=O)OCc3ccccc3)C[C@H]1C1=CC(=O)[C@H]3C(C)(CC[C@@H]4[C@]3(C)CCC(O)[C@@]4(C)C=O)[C@]1(C)CC2
InChIInChI=1S/C37H50O5/c1-32-16-17-33(2,31(41)42-22-24-10-8-7-9-11-24)21-26(32)25-20-27(39)30-34(3)14-13-29(40)35(4,23-38)28(34)12-15-37(30,6)36(25,5)19-18-32/h7-11,20,23,26,28-30,40H,12-19,21-22H2,1-6H3/t26-,28+,29?,30+,32?,33-,34-,35-,36+,37?/m0/s1
InChIKeyFEFKOXOMWMVIHN-MDQGQBIZSA-N
XLogP7.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-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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Related Compounds

benzyl (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 57182521
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene
CID 165109156
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10E,12aS)-10-hydroxyimino-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 142548302
benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 50939530
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
CID 160910388
(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
CID 138502187
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-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 138502269
(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
CID 175952393
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S)-2-amino-4-methylpentanoyl]amino]-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 155538970
ethyl (2S,4aS,6aS,6bR,10S,12aS)-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 71091041
benzyl (1R,2S,5S,8S,15S,16S,18R,19R)-19-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
CID 86301157

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The IUPAC name of benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 142548269) is benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-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 benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The canonical SMILES for benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC12CC[C@](C)(C(=O)OCc3ccccc3)C[C@H]1C1=CC(=O)[C@H]3C(C)(CC[C@@H]4[C@]3(C)CCC(O)[C@@]4(C)C=O)[C@]1(C)CC2.
What is the InChIKey of benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The InChIKey is FEFKOXOMWMVIHN-MDQGQBIZSA-N. The full InChI is InChI=1S/C37H50O5/c1-32-16-17-33(2,31(41)42-22-24-10-8-7-9-11-24)21-26(32)25-20-27(39)30-34(3)14-13-29(40)35(4,23-38)28(34)12-15-37(30,6)36(25,5)19-18-32/h7-11,20,23,26,28-30,40H,12-19,21-22H2,1-6H3/t26-,28+,29?,30+,32?,33-,34-,35-,36+,37?/m0/s1.
What are the key properties of benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 574.80 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 142548269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).