methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C23H32O7 — CID 124853782

IUPACmethyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C23H32O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,16,18-20,25-27H,7-8H2,1-6H3/t16-,18-,19-,20-,22+,23+/m0/s1
InChIKeyWBEFPLHFVLPKHQ-GWSBFIEKSA-N
MW420.50 g/mol
LogP2.70
Rot. Bonds3

About methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 124853782) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID124853782
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Namemethyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C23H32O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,16,18-20,25-27H,7-8H2,1-6H3/t16-,18-,19-,20-,22+,23+/m0/s1
InChIKeyWBEFPLHFVLPKHQ-GWSBFIEKSA-N
XLogP2.70
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,4aS,9S,10S,10aR)-4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 46933232
methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 124853482
methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 95790166
methyl (1S,2S,4R,4aR,9R,10S,10aR)-2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 95790171
4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 162944926
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 23757107
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 124853782) is methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@H]21.
What is the InChIKey of methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is WBEFPLHFVLPKHQ-GWSBFIEKSA-N. The full InChI is InChI=1S/C23H32O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,16,18-20,25-27H,7-8H2,1-6H3/t16-,18-,19-,20-,22+,23+/m0/s1.
What are the key properties of methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 124853782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).