[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate

C24H36O4 — CID 16141

IUPAC[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1
InChIInChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17?,18?,19?,20?,21-,24?/m0/s1
InChIKeyJFAXVZXNIGIDDA-OMBIEOGOSA-N
MW388.55 g/mol
LogP5.20
Rot. Bonds4

About [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate

[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 16141) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
PubChem CID16141
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1
InChIInChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17?,18?,19?,20?,21-,24?/m0/s1
InChIKeyJFAXVZXNIGIDDA-OMBIEOGOSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,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] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 70121570
[(8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 54342612

Frequently Asked Questions

What is the IUPAC name of [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The IUPAC name of [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate (CID 16141) is [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate.
What is the SMILES notation for [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The canonical SMILES for [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1.
What is the InChIKey of [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The InChIKey is JFAXVZXNIGIDDA-OMBIEOGOSA-N. The full InChI is InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17?,18?,19?,20?,21-,24?/m0/s1.
What are the key properties of [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 388.55 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 16141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).