[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate

C19H29O7P2-3 — CID 140851064

IUPAC[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])C=C3CC[C@H]12
InChIInChI=1S/C19H32O7P2/c1-18(2)10-4-11-19(3)16-7-5-14(13-15(16)6-8-17(18)19)9-12-25-28(23,24)26-27(20,21)22/h9,13,16-17H,4-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,22)/p-3/b14-9-/t16-,17-,19+/m1/s1
InChIKeyHLZICWRPRJATHD-FTVYDZAYSA-K
MW431.38 g/mol
LogP3.21
Rot. Bonds5

About [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate

[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate (PubChem CID 140851064) has the molecular formula C19H29O7P2-3 and a molecular weight of 431.38 g/mol. Its IUPAC name is [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate
PubChem CID140851064
Molecular FormulaC19H29O7P2-3
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Name[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])C=C3CC[C@H]12
InChIInChI=1S/C19H32O7P2/c1-18(2)10-4-11-19(3)16-7-5-14(13-15(16)6-8-17(18)19)9-12-25-28(23,24)26-27(20,21)22/h9,13,16-17H,4-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,22)/p-3/b14-9-/t16-,17-,19+/m1/s1
InChIKeyHLZICWRPRJATHD-FTVYDZAYSA-K
XLogP3.21
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate (CID 140851064) is [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate is CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])C=C3CC[C@H]12.
What is the InChIKey of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate?
The InChIKey is HLZICWRPRJATHD-FTVYDZAYSA-K. The full InChI is InChI=1S/C19H32O7P2/c1-18(2)10-4-11-19(3)16-7-5-14(13-15(16)6-8-17(18)19)9-12-25-28(23,24)26-27(20,21)22/h9,13,16-17H,4-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,22)/p-3/b14-9-/t16-,17-,19+/m1/s1.
What are the key properties of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate?
[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate has a molecular weight of 431.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 140851064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).