CID 158203230

C46H70O10 — CID 158203230

IUPAC—
SMILESC.C.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.OCCO
InChIInChI=1S/C23H32O5.C19H24O3.C2H6O2.2CH4/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20;1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18;3-1-2-4;;/h3,16-17,19H,4-14H2,1-2H3;9,13-14,17H,3-8,10H2,1-2H3;3-4H,1-2H2;2*1H4/t16-,17-,19+,20-,21-;13-,14-,17+,18-,19-;;;/m00.../s1
InChIKeyGBEOKNYGXPYFPY-QENUDEPOSA-N
MW783.06 g/mol
LogP7.12
Rot. Bonds1

About CID 158203230

CID 158203230 (PubChem CID 158203230) has the molecular formula C46H70O10 and a molecular weight of 783.06 g/mol.

Molecular Properties

Compound NameCID 158203230
PubChem CID158203230
Molecular FormulaC46H70O10
Molecular Weight783.06 g/mol
Exact Mass782.50
IUPAC Name—
SMILESC.C.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.OCCO
InChIInChI=1S/C23H32O5.C19H24O3.C2H6O2.2CH4/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20;1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18;3-1-2-4;;/h3,16-17,19H,4-14H2,1-2H3;9,13-14,17H,3-8,10H2,1-2H3;3-4H,1-2H2;2*1H4/t16-,17-,19+,20-,21-;13-,14-,17+,18-,19-;;;/m00.../s1
InChIKeyGBEOKNYGXPYFPY-QENUDEPOSA-N
XLogP7.12
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 125035711
CID 125035711
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(8S,9S,10R,13S,14R,17R)-17-hydroxy-17-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-10,13-dimethylspiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125036426
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348

Frequently Asked Questions

What is the IUPAC name of CID 158203230?
The IUPAC name of CID 158203230 (CID 158203230) is not available.
What is the SMILES notation for CID 158203230?
The canonical SMILES for CID 158203230 is C.C.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.OCCO.
What is the InChIKey of CID 158203230?
The InChIKey is GBEOKNYGXPYFPY-QENUDEPOSA-N. The full InChI is InChI=1S/C23H32O5.C19H24O3.C2H6O2.2CH4/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20;1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18;3-1-2-4;;/h3,16-17,19H,4-14H2,1-2H3;9,13-14,17H,3-8,10H2,1-2H3;3-4H,1-2H2;2*1H4/t16-,17-,19+,20-,21-;13-,14-,17+,18-,19-;;;/m00.../s1.
What are the key properties of CID 158203230?
CID 158203230 has a molecular weight of 783.06 g/mol, XLogP of 7.12, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158203230 is sourced from PubChem (CID 158203230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).