(2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid

C19H28O5 — CID 44590199

IUPAC(2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid
SMILESC[C@@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C19H28O5/c1-9-11(8-14(21)22)4-5-12-15(9)17(23)18(24)16-10(2)13(20)6-7-19(12,16)3/h8-10,12-13,15-17,20,23H,4-7H2,1-3H3,(H,21,22)/b11-8+/t9-,10+,12-,13-,15-,16+,17+,19+/m0/s1
InChIKeyYUOAAEKOGSLIOE-XIYXGMEGSA-N
MW336.43 g/mol
LogP2.02
Rot. Bonds1

About (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid

(2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid (PubChem CID 44590199) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid
PubChem CID44590199
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid
SMILESC[C@@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C19H28O5/c1-9-11(8-14(21)22)4-5-12-15(9)17(23)18(24)16-10(2)13(20)6-7-19(12,16)3/h8-10,12-13,15-17,20,23H,4-7H2,1-3H3,(H,21,22)/b11-8+/t9-,10+,12-,13-,15-,16+,17+,19+/m0/s1
InChIKeyYUOAAEKOGSLIOE-XIYXGMEGSA-N
XLogP2.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid (CID 44590199) is (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid is C[C@@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12.
What is the InChIKey of (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid?
The InChIKey is YUOAAEKOGSLIOE-XIYXGMEGSA-N. The full InChI is InChI=1S/C19H28O5/c1-9-11(8-14(21)22)4-5-12-15(9)17(23)18(24)16-10(2)13(20)6-7-19(12,16)3/h8-10,12-13,15-17,20,23H,4-7H2,1-3H3,(H,21,22)/b11-8+/t9-,10+,12-,13-,15-,16+,17+,19+/m0/s1.
What are the key properties of (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid?
(2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid has a molecular weight of 336.43 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1R,4aS,4bR,7S,8S,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8-trimethyl-9-oxo-3,4,4a,5,6,7,8,8a,10,10a-decahydro-1H-phenanthren-2-ylidene]acetic acid is sourced from PubChem (CID 44590199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).