[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate

C24H28O5 — CID 11749824

IUPAC[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)Oc1ccc2c3c(cc(O)c2c1)[C@@H]1CC[C@H](OC(=O)CC)[C@@]1(C)CC3
InChIInChI=1S/C24H28O5/c1-4-22(26)28-14-6-7-15-16-10-11-24(3)19(8-9-21(24)29-23(27)5-2)17(16)13-20(25)18(15)12-14/h6-7,12-13,19,21,25H,4-5,8-11H2,1-3H3/t19-,21-,24-/m0/s1
InChIKeyWVSZLTMWHPJYBJ-PTLVVNQVSA-N
MW396.48 g/mol
LogP5.01
Rot. Bonds4

About [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 11749824) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID11749824
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)Oc1ccc2c3c(cc(O)c2c1)[C@@H]1CC[C@H](OC(=O)CC)[C@@]1(C)CC3
InChIInChI=1S/C24H28O5/c1-4-22(26)28-14-6-7-15-16-10-11-24(3)19(8-9-21(24)29-23(27)5-2)17(16)13-20(25)18(15)12-14/h6-7,12-13,19,21,25H,4-5,8-11H2,1-3H3/t19-,21-,24-/m0/s1
InChIKeyWVSZLTMWHPJYBJ-PTLVVNQVSA-N
XLogP5.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
CID 54575173
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 68857622
[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
CID 23267703
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167
(4-bromo-3-hydroxyphenyl) propanoate
CID 101452598
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 11382847
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654525
(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469

Frequently Asked Questions

What is the IUPAC name of [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 11749824) is [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)Oc1ccc2c3c(cc(O)c2c1)[C@@H]1CC[C@H](OC(=O)CC)[C@@]1(C)CC3.
What is the InChIKey of [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is WVSZLTMWHPJYBJ-PTLVVNQVSA-N. The full InChI is InChI=1S/C24H28O5/c1-4-22(26)28-14-6-7-15-16-10-11-24(3)19(8-9-21(24)29-23(27)5-2)17(16)13-20(25)18(15)12-14/h6-7,12-13,19,21,25H,4-5,8-11H2,1-3H3/t19-,21-,24-/m0/s1.
What are the key properties of [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 396.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 11749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).