(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C35H58O8 — CID 57090540

IUPAC(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCCCOC(O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(OC(O)OCCCCCC)C[C@]12C
InChIInChI=1S/C35H58O8/c1-5-7-9-11-19-40-32(38)42-23-29(37)28-16-15-27-26-14-13-24-21-25(36)17-18-34(24,3)31(26)30(22-35(27,28)4)43-33(39)41-20-12-10-8-6-2/h21,26-28,30-33,38-39H,5-20,22-23H2,1-4H3/t26-,27-,28+,30?,31+,32?,33?,34-,35-/m0/s1
InChIKeyOIUZCYNMLALUBU-ZSMRGNHISA-N
MW606.84 g/mol
LogP6.46
Rot. Bonds18

About (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57090540) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57090540
Molecular FormulaC35H58O8
Molecular Weight606.84 g/mol
Exact Mass606.41
IUPAC Name(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCCCOC(O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(OC(O)OCCCCCC)C[C@]12C
InChIInChI=1S/C35H58O8/c1-5-7-9-11-19-40-32(38)42-23-29(37)28-16-15-27-26-14-13-24-21-25(36)17-18-34(24,3)31(26)30(22-35(27,28)4)43-33(39)41-20-12-10-8-6-2/h21,26-28,30-33,38-39H,5-20,22-23H2,1-4H3/t26-,27-,28+,30?,31+,32?,33?,34-,35-/m0/s1
InChIKeyOIUZCYNMLALUBU-ZSMRGNHISA-N
XLogP6.46
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88668101
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
[(8S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate
CID 50987383
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-oxohexanoic acid
CID 102240775
17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045762
4-[[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 11144477
4-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 18397780

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57090540) is (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCCCCCOC(O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(OC(O)OCCCCCC)C[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OIUZCYNMLALUBU-ZSMRGNHISA-N. The full InChI is InChI=1S/C35H58O8/c1-5-7-9-11-19-40-32(38)42-23-29(37)28-16-15-27-26-14-13-24-21-25(36)17-18-34(24,3)31(26)30(22-35(27,28)4)43-33(39)41-20-12-10-8-6-2/h21,26-28,30-33,38-39H,5-20,22-23H2,1-4H3/t26-,27-,28+,30?,31+,32?,33?,34-,35-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 606.84 g/mol, XLogP of 6.46, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-11-[hexoxy(hydroxy)methoxy]-17-[2-[hexoxy(hydroxy)methoxy]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57090540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).