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

C27H36O10 — CID 95790171

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]2(C)c3c(O)cc(C(C)C)cc3[C@@H](O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C27H36O10/c1-12(2)16-9-17-21(18(31)10-16)26(6)19(35-13(3)28)11-20(36-14(4)29)27(7,25(33)34-8)24(26)23(22(17)32)37-15(5)30/h9-10,12,19-20,22-24,31-32H,11H2,1-8H3/t19-,20+,22-,23-,24-,26+,27-/m1/s1
InChIKeyCDYGRHOHQUXDMN-MUPQNVEMSA-N
MW520.58 g/mol
LogP2.81
Rot. Bonds5

About 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

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 (PubChem CID 95790171) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID95790171
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]2(C)c3c(O)cc(C(C)C)cc3[C@@H](O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C27H36O10/c1-12(2)16-9-17-21(18(31)10-16)26(6)19(35-13(3)28)11-20(36-14(4)29)27(7,25(33)34-8)24(26)23(22(17)32)37-15(5)30/h9-10,12,19-20,22-24,31-32H,11H2,1-8H3/t19-,20+,22-,23-,24-,26+,27-/m1/s1
InChIKeyCDYGRHOHQUXDMN-MUPQNVEMSA-N
XLogP2.81
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 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,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
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 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
CID 85149906
methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
CID 100956170
methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 11296777
methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 11096774
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,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 102239128
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]2(C)c3c(O)cc(C(C)C)cc3[C@@H](O)[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is CDYGRHOHQUXDMN-MUPQNVEMSA-N. The full InChI is InChI=1S/C27H36O10/c1-12(2)16-9-17-21(18(31)10-16)26(6)19(35-13(3)28)11-20(36-14(4)29)27(7,25(33)34-8)24(26)23(22(17)32)37-15(5)30/h9-10,12,19-20,22-24,31-32H,11H2,1-8H3/t19-,20+,22-,23-,24-,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95790171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).