methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

C27H38O4 — CID 10916914

IUPACmethyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](OCc3ccccc3)CC[C@]21C
InChIInChI=1S/C27H38O4/c1-25(2)20-13-15-27(4)21(12-11-19(28)23(27)24(29)30-5)26(20,3)16-14-22(25)31-17-18-9-7-6-8-10-18/h6-10,20-23H,11-17H2,1-5H3/t20-,21+,22-,23-,26-,27+/m0/s1
InChIKeyWYZADGYCVIZKKP-ARCLGPMYSA-N
MW426.60 g/mol
LogP5.58
Rot. Bonds4

About methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (PubChem CID 10916914) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
PubChem CID10916914
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Namemethyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](OCc3ccccc3)CC[C@]21C
InChIInChI=1S/C27H38O4/c1-25(2)20-13-15-27(4)21(12-11-19(28)23(27)24(29)30-5)26(20,3)16-14-22(25)31-17-18-9-7-6-8-10-18/h6-10,20-23H,11-17H2,1-5H3/t20-,21+,22-,23-,26-,27+/m0/s1
InChIKeyWYZADGYCVIZKKP-ARCLGPMYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (CID 10916914) is methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](OCc3ccccc3)CC[C@]21C.
What is the InChIKey of methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The InChIKey is WYZADGYCVIZKKP-ARCLGPMYSA-N. The full InChI is InChI=1S/C27H38O4/c1-25(2)20-13-15-27(4)21(12-11-19(28)23(27)24(29)30-5)26(20,3)16-14-22(25)31-17-18-9-7-6-8-10-18/h6-10,20-23H,11-17H2,1-5H3/t20-,21+,22-,23-,26-,27+/m0/s1.
What are the key properties of methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10916914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).