[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H44O2 — CID 100889173

IUPAC[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1
InChIInChI=1S/C29H44O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,11,18-20,23,27-28H,7-8,10,12-17H2,1-6H3/t19-,20+,23+,27-,28+,29-/m0/s1
InChIKeyKREGYMYHIDTTHK-PUZOFDIKSA-N
MW424.67 g/mol
LogP7.26
Rot. Bonds6

About [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 100889173) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID100889173
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1
InChIInChI=1S/C29H44O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,11,18-20,23,27-28H,7-8,10,12-17H2,1-6H3/t19-,20+,23+,27-,28+,29-/m0/s1
InChIKeyKREGYMYHIDTTHK-PUZOFDIKSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10619946
[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11792463
[17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044456
(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 98171680
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
CID 98516235
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
CID 163110666
4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
CID 163110665
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21140659

Frequently Asked Questions

What is the IUPAC name of [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 100889173) is [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1.
What is the InChIKey of [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KREGYMYHIDTTHK-PUZOFDIKSA-N. The full InChI is InChI=1S/C29H44O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,11,18-20,23,27-28H,7-8,10,12-17H2,1-6H3/t19-,20+,23+,27-,28+,29-/m0/s1.
What are the key properties of [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 424.67 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 100889173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).