[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate

C30H49F3O3 — CID 178033656

IUPAC[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate
SMILESCCCCC(=O)OCO[C@]1(C(F)(F)F)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC)CC[C@@H]32)C1
InChIInChI=1S/C30H49F3O3/c1-6-8-9-26(34)35-19-36-29(30(31,32)33)17-16-27(4)21(18-29)10-11-22-24-13-12-23(20(3)7-2)28(24,5)15-14-25(22)27/h20-25H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25+,27+,28-,29-/m1/s1
InChIKeyKAMBWVZJKAABRR-MQKPSIHCSA-N
MW514.71 g/mol
LogP8.70
Rot. Bonds8

About [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate

[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate (PubChem CID 178033656) has the molecular formula C30H49F3O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate
PubChem CID178033656
Molecular FormulaC30H49F3O3
Molecular Weight514.71 g/mol
Exact Mass514.36
IUPAC Name[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate
SMILESCCCCC(=O)OCO[C@]1(C(F)(F)F)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC)CC[C@@H]32)C1
InChIInChI=1S/C30H49F3O3/c1-6-8-9-26(34)35-19-36-29(30(31,32)33)17-16-27(4)21(18-29)10-11-22-24-13-12-23(20(3)7-2)28(24,5)15-14-25(22)27/h20-25H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25+,27+,28-,29-/m1/s1
InChIKeyKAMBWVZJKAABRR-MQKPSIHCSA-N
XLogP8.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate with MolForge

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Related Compounds

5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid
CID 178033749
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] icosanoate
CID 140988271
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hexacosanoate
CID 162371911
hexyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102086008
1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate
CID 178033707
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 54398513
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 5249247
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 69167328
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 10941458
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 66930344

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate?
The IUPAC name of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate (CID 178033656) is [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate is CCCCC(=O)OCO[C@]1(C(F)(F)F)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC)CC[C@@H]32)C1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate?
The InChIKey is KAMBWVZJKAABRR-MQKPSIHCSA-N. The full InChI is InChI=1S/C30H49F3O3/c1-6-8-9-26(34)35-19-36-29(30(31,32)33)17-16-27(4)21(18-29)10-11-22-24-13-12-23(20(3)7-2)28(24,5)15-14-25(22)27/h20-25H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25+,27+,28-,29-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate?
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate has a molecular weight of 514.71 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl pentanoate is sourced from PubChem (CID 178033656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).