(4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one

C20H26O4 — CID 118720768

IUPAC(4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one
SMILESCC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)C(O)C=C[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H26O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h6-10,13-14,18,21-22,24H,1-5H3/t13-,14?,18-,20+/m0/s1
InChIKeyUWKGGXLIJUTVGY-QJYUMCHISA-N
MW330.42 g/mol
LogP2.84
Rot. Bonds1

About (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one

(4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one (PubChem CID 118720768) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one.

Molecular Properties

Compound Name(4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one
PubChem CID118720768
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one
SMILESCC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)C(O)C=C[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H26O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h6-10,13-14,18,21-22,24H,1-5H3/t13-,14?,18-,20+/m0/s1
InChIKeyUWKGGXLIJUTVGY-QJYUMCHISA-N
XLogP2.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one?
The IUPAC name of (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one (CID 118720768) is (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one.
What is the SMILES notation for (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one?
The canonical SMILES for (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one is CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)C(O)C=C[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one?
The InChIKey is UWKGGXLIJUTVGY-QJYUMCHISA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h6-10,13-14,18,21-22,24H,1-5H3/t13-,14?,18-,20+/m0/s1.
What are the key properties of (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one?
(4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one has a molecular weight of 330.42 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR,9S)-4,7,9-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-8a,9-dihydro-7H-phenanthren-3-one is sourced from PubChem (CID 118720768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).