(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one

C19H28O5 — CID 56599466

IUPAC(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILESC=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CC[C@H]3O
InChIInChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1
InChIKeyMVMWQCAWLKAOFA-MXYBICSBSA-N
MW336.43 g/mol
LogP1.25
Rot. Bonds1

About (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one

(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one (PubChem CID 56599466) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
PubChem CID56599466
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILESC=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CC[C@H]3O
InChIInChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1
InChIKeyMVMWQCAWLKAOFA-MXYBICSBSA-N
XLogP1.25
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The IUPAC name of (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one (CID 56599466) is (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one.
What is the SMILES notation for (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The canonical SMILES for (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one is C=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CC[C@H]3O.
What is the InChIKey of (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The InChIKey is MVMWQCAWLKAOFA-MXYBICSBSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1.
What are the key properties of (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one has a molecular weight of 336.43 g/mol, XLogP of 1.25, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one is sourced from PubChem (CID 56599466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).