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

C37H51NO5 — CID 142548302

IUPACbenzyl (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
SMILESC[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C37H51NO5/c1-32-16-17-33(2,31(41)43-22-24-10-8-7-9-11-24)21-26(32)25-20-27(40)30-34(3)14-13-29(38-42)35(4,23-39)28(34)12-15-37(30,6)36(25,5)19-18-32/h7-11,20,26,28,30,39,42H,12-19,21-23H2,1-6H3/b38-29+/t26?,28-,30-,32-,33+,34+,35+,36-,37-/m1/s1
InChIKeyQEQRAWATSAXVBB-SKDBWKOWSA-N
MW589.82 g/mol
LogP7.51
Rot. Bonds4

About 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

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 (PubChem CID 142548302) has the molecular formula C37H51NO5 and a molecular weight of 589.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID142548302
Molecular FormulaC37H51NO5
Molecular Weight589.82 g/mol
Exact Mass589.38
IUPAC Namebenzyl (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
SMILESC[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C37H51NO5/c1-32-16-17-33(2,31(41)43-22-24-10-8-7-9-11-24)21-26(32)25-20-27(40)30-34(3)14-13-29(38-42)35(4,23-39)28(34)12-15-37(30,6)36(25,5)19-18-32/h7-11,20,26,28,30,39,42H,12-19,21-23H2,1-6H3/b38-29+/t26?,28-,30-,32-,33+,34+,35+,36-,37-/m1/s1
InChIKeyQEQRAWATSAXVBB-SKDBWKOWSA-N
XLogP7.51
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C2C1.
What is the InChIKey of 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?
The InChIKey is QEQRAWATSAXVBB-SKDBWKOWSA-N. The full InChI is InChI=1S/C37H51NO5/c1-32-16-17-33(2,31(41)43-22-24-10-8-7-9-11-24)21-26(32)25-20-27(40)30-34(3)14-13-29(38-42)35(4,23-39)28(34)12-15-37(30,6)36(25,5)19-18-32/h7-11,20,26,28,30,39,42H,12-19,21-23H2,1-6H3/b38-29+/t26?,28-,30-,32-,33+,34+,35+,36-,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.82 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142548302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).