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

C17H21ClO3 — CID 135055691

IUPACmethyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(O)CCC[C@]2(C)c3cc(Cl)ccc3CC[C@@H]12
InChIInChI=1S/C17H21ClO3/c1-16-8-3-9-17(20,15(19)21-2)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,20H,3,5,7-9H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyMOWWUPCNGBDIRF-OIISXLGYSA-N
MW308.80 g/mol
LogP3.25
Rot. Bonds1

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

methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 135055691) has the molecular formula C17H21ClO3 and a molecular weight of 308.80 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID135055691
Molecular FormulaC17H21ClO3
Molecular Weight308.80 g/mol
Exact Mass308.12
IUPAC Namemethyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(O)CCC[C@]2(C)c3cc(Cl)ccc3CC[C@@H]12
InChIInChI=1S/C17H21ClO3/c1-16-8-3-9-17(20,15(19)21-2)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,20H,3,5,7-9H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyMOWWUPCNGBDIRF-OIISXLGYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 135055691) is methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(O)CCC[C@]2(C)c3cc(Cl)ccc3CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is MOWWUPCNGBDIRF-OIISXLGYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-16-8-3-9-17(20,15(19)21-2)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,20H,3,5,7-9H2,1-2H3/t14-,16-,17+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 308.80 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 135055691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).