(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C26H38O6 — CID 91402356

IUPAC(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCOCCOCOC1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2CC=C3CC(=O)CC[C@]3(C)C12
InChIInChI=1S/C26H38O6/c1-24-9-6-18(27)14-17(24)4-5-19-20-7-10-26(11-8-22(28)32-26)25(20,2)15-21(23(19)24)31-16-30-13-12-29-3/h4,19-21,23H,5-16H2,1-3H3/t19?,20?,21?,23?,24-,25-,26+/m0/s1
InChIKeyWRDGBRTUEUAVNX-PCRNETOXSA-N
MW446.58 g/mol
LogP4.21
Rot. Bonds6

About (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 91402356) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID91402356
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCOCCOCOC1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2CC=C3CC(=O)CC[C@]3(C)C12
InChIInChI=1S/C26H38O6/c1-24-9-6-18(27)14-17(24)4-5-19-20-7-10-26(11-8-22(28)32-26)25(20,2)15-21(23(19)24)31-16-30-13-12-29-3/h4,19-21,23H,5-16H2,1-3H3/t19?,20?,21?,23?,24-,25-,26+/m0/s1
InChIKeyWRDGBRTUEUAVNX-PCRNETOXSA-N
XLogP4.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
CID 91147075
11-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 21133122
methyl (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868
(10R,13S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 17386583
(3R,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 124902421
methyl 3-[(1R,2S,9R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-yl]prop-2-enoate
CID 90775511
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 20670200
1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 632806
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287

Frequently Asked Questions

What is the IUPAC name of (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 91402356) is (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is COCCOCOC1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2CC=C3CC(=O)CC[C@]3(C)C12.
What is the InChIKey of (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is WRDGBRTUEUAVNX-PCRNETOXSA-N. The full InChI is InChI=1S/C26H38O6/c1-24-9-6-18(27)14-17(24)4-5-19-20-7-10-26(11-8-22(28)32-26)25(20,2)15-21(23(19)24)31-16-30-13-12-29-3/h4,19-21,23H,5-16H2,1-3H3/t19?,20?,21?,23?,24-,25-,26+/m0/s1.
What are the key properties of (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 446.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 91402356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).