1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone

C21H28O2 — CID 71814752

IUPAC1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C21H28O2/c1-13(22)14-3-6-18-15(11-14)4-8-20-19(18)7-5-16-12-17(23)9-10-21(16,20)2/h3,6,11,16-17,19-20,23H,4-5,7-10,12H2,1-2H3/t16-,17-,19-,20-,21-/m0/s1
InChIKeyPRNHINLCNXLFDS-XYYCENQHSA-N
MW312.45 g/mol
LogP4.50
Rot. Bonds1

About 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone

1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone (PubChem CID 71814752) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone
PubChem CID71814752
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C21H28O2/c1-13(22)14-3-6-18-15(11-14)4-8-20-19(18)7-5-16-12-17(23)9-10-21(16,20)2/h3,6,11,16-17,19-20,23H,4-5,7-10,12H2,1-2H3/t16-,17-,19-,20-,21-/m0/s1
InChIKeyPRNHINLCNXLFDS-XYYCENQHSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone?
The IUPAC name of 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone (CID 71814752) is 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone.
What is the SMILES notation for 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone?
The canonical SMILES for 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone is CC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone?
The InChIKey is PRNHINLCNXLFDS-XYYCENQHSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(22)14-3-6-18-15(11-14)4-8-20-19(18)7-5-16-12-17(23)9-10-21(16,20)2/h3,6,11,16-17,19-20,23H,4-5,7-10,12H2,1-2H3/t16-,17-,19-,20-,21-/m0/s1.
What are the key properties of 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone?
1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone has a molecular weight of 312.45 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bR,6aS,8S,10aS,10bS)-8-hydroxy-10a-methyl-5,6,6a,7,8,9,10,10b,11,12-decahydro-4bH-chrysen-2-yl]ethanone is sourced from PubChem (CID 71814752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).