1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone

C20H28O3 — CID 127038496

IUPAC1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
SMILESCOc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H28O3/c1-12(21)14-10-13-6-7-17-19(2,3)18(22)8-9-20(17,4)15(13)11-16(14)23-5/h10-11,17-18,22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1
InChIKeyBPHDPDCFQCADLJ-CMKODMSKSA-N
MW316.44 g/mol
LogP3.90
Rot. Bonds2

About 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone

1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone (PubChem CID 127038496) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
PubChem CID127038496
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
SMILESCOc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H28O3/c1-12(21)14-10-13-6-7-17-19(2,3)18(22)8-9-20(17,4)15(13)11-16(14)23-5/h10-11,17-18,22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1
InChIKeyBPHDPDCFQCADLJ-CMKODMSKSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
The IUPAC name of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone (CID 127038496) is 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
The canonical SMILES for 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone is COc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
The InChIKey is BPHDPDCFQCADLJ-CMKODMSKSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(21)14-10-13-6-7-17-19(2,3)18(22)8-9-20(17,4)15(13)11-16(14)23-5/h10-11,17-18,22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1.
What are the key properties of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone has a molecular weight of 316.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone is sourced from PubChem (CID 127038496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).