methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C23H33NO5 — CID 11069483

IUPACmethyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCN(CC)C(=O)Oc1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
InChIInChI=1S/C23H33NO5/c1-6-24(7-2)21(27)29-18-13-15-9-10-19-22(3,16(15)14-17(18)25)11-8-12-23(19,4)20(26)28-5/h13-14,19,25H,6-12H2,1-5H3/t19-,22-,23+/m1/s1
InChIKeyKEFGKHWMHXTQAN-PTUXOGIPSA-N
MW403.52 g/mol
LogP4.42
Rot. Bonds4

About methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 11069483) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID11069483
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Namemethyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCN(CC)C(=O)Oc1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
InChIInChI=1S/C23H33NO5/c1-6-24(7-2)21(27)29-18-13-15-9-10-19-22(3,16(15)14-17(18)25)11-8-12-23(19,4)20(26)28-5/h13-14,19,25H,6-12H2,1-5H3/t19-,22-,23+/m1/s1
InChIKeyKEFGKHWMHXTQAN-PTUXOGIPSA-N
XLogP4.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134866935
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate
CID 102014983
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 11069483) is methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CCN(CC)C(=O)Oc1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2.
What is the InChIKey of methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is KEFGKHWMHXTQAN-PTUXOGIPSA-N. The full InChI is InChI=1S/C23H33NO5/c1-6-24(7-2)21(27)29-18-13-15-9-10-19-22(3,16(15)14-17(18)25)11-8-12-23(19,4)20(26)28-5/h13-14,19,25H,6-12H2,1-5H3/t19-,22-,23+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11069483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).