[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate

C27H42O4 — CID 139498105

IUPAC[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
SMILESCCC[C@H]1C2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)COC(C)=O)C2C1O
InChIInChI=1S/C27H42O4/c1-6-7-19-23-14-18(29)10-12-27(23,5)22-11-13-26(4)20(16(2)15-31-17(3)28)8-9-21(26)24(22)25(19)30/h14,16,19-22,24-25,30H,6-13,15H2,1-5H3/t16-,19+,20-,21?,22?,24?,25?,26-,27-/m1/s1
InChIKeySTUBBBWWHLDTNG-SIFCOJEGSA-N
MW430.63 g/mol
LogP5.33
Rot. Bonds5

About [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate

[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate (PubChem CID 139498105) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
PubChem CID139498105
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
SMILESCCC[C@H]1C2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)COC(C)=O)C2C1O
InChIInChI=1S/C27H42O4/c1-6-7-19-23-14-18(29)10-12-27(23,5)22-11-13-26(4)20(16(2)15-31-17(3)28)8-9-21(26)24(22)25(19)30/h14,16,19-22,24-25,30H,6-13,15H2,1-5H3/t16-,19+,20-,21?,22?,24?,25?,26-,27-/m1/s1
InChIKeySTUBBBWWHLDTNG-SIFCOJEGSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate with MolForge

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Related Compounds

2-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl acetate
CID 175147387
ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 145403417
(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 147067643
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 22213537
[6-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 544332
ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
CID 121358220
(6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
CID 159849628
(8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69132291
(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677949
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 67557517
[(2S)-2-[(8S,9S,10R,13S,14S,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 57017842
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate (CID 139498105) is [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate is CCC[C@H]1C2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)COC(C)=O)C2C1O.
What is the InChIKey of [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate?
The InChIKey is STUBBBWWHLDTNG-SIFCOJEGSA-N. The full InChI is InChI=1S/C27H42O4/c1-6-7-19-23-14-18(29)10-12-27(23,5)22-11-13-26(4)20(16(2)15-31-17(3)28)8-9-21(26)24(22)25(19)30/h14,16,19-22,24-25,30H,6-13,15H2,1-5H3/t16-,19+,20-,21?,22?,24?,25?,26-,27-/m1/s1.
What are the key properties of [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate?
[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate has a molecular weight of 430.63 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate is sourced from PubChem (CID 139498105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).