[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate

C30H42ClFO7 — CID 88758380

IUPAC[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate
SMILESC=C1C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(OC(=O)CC)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(=O)CC)C(=O)CCl
InChIInChI=1S/C30H42ClFO7/c1-7-25(35)38-29-15-19(37-18(4)33)9-11-27(29,5)21-10-12-28(6)22(20(21)14-23(29)32)13-17(3)30(28,24(34)16-31)39-26(36)8-2/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20+,21-,22-,23+,27+,28-,29-,30-/m0/s1
InChIKeyRDKAWMIESZPQMR-BVJXNKBISA-N
MW569.11 g/mol
LogP5.65
Rot. Bonds7

About [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate

[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate (PubChem CID 88758380) has the molecular formula C30H42ClFO7 and a molecular weight of 569.11 g/mol. Its IUPAC name is [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate.

Molecular Properties

Compound Name[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate
PubChem CID88758380
Molecular FormulaC30H42ClFO7
Molecular Weight569.11 g/mol
Exact Mass568.26
IUPAC Name[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate
SMILESC=C1C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(OC(=O)CC)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(=O)CC)C(=O)CCl
InChIInChI=1S/C30H42ClFO7/c1-7-25(35)38-29-15-19(37-18(4)33)9-11-27(29,5)21-10-12-28(6)22(20(21)14-23(29)32)13-17(3)30(28,24(34)16-31)39-26(36)8-2/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20+,21-,22-,23+,27+,28-,29-,30-/m0/s1
InChIKeyRDKAWMIESZPQMR-BVJXNKBISA-N
XLogP5.65
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22822147
[(1S,2R,5S,7R,9S,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162648258
[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162669890
[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 124900358
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485
[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 134990780
[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 23267977
[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 118643981
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88756857
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5,6-dichloro-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70569121
(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 71337782

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate?
The IUPAC name of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate (CID 88758380) is [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate.
What is the SMILES notation for [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate?
The canonical SMILES for [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate is C=C1C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(OC(=O)CC)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(=O)CC)C(=O)CCl.
What is the InChIKey of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate?
The InChIKey is RDKAWMIESZPQMR-BVJXNKBISA-N. The full InChI is InChI=1S/C30H42ClFO7/c1-7-25(35)38-29-15-19(37-18(4)33)9-11-27(29,5)21-10-12-28(6)22(20(21)14-23(29)32)13-17(3)30(28,24(34)16-31)39-26(36)8-2/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20+,21-,22-,23+,27+,28-,29-,30-/m0/s1.
What are the key properties of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate?
[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate has a molecular weight of 569.11 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate is sourced from PubChem (CID 88758380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).