[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate

C30H49NO5 — CID 86736868

IUPAC[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
SMILESCCCN(CCC)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](OC=O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C30H49NO5/c1-6-14-31(15-7-2)18-27(34)36-26-17-30(5)24(20(3)33)10-11-25(30)23-9-8-21-16-22(35-19-32)12-13-29(21,4)28(23)26/h19,21-26,28H,6-18H2,1-5H3/t21-,22+,23-,24+,25-,26-,28+,29-,30+/m0/s1
InChIKeyPYCOWWQLOFCEPX-HLIAJOSUSA-N
MW503.72 g/mol
LogP5.42
Rot. Bonds10

About [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate (PubChem CID 86736868) has the molecular formula C30H49NO5 and a molecular weight of 503.72 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
PubChem CID86736868
Molecular FormulaC30H49NO5
Molecular Weight503.72 g/mol
Exact Mass503.36
IUPAC Name[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
SMILESCCCN(CCC)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](OC=O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C30H49NO5/c1-6-14-31(15-7-2)18-27(34)36-26-17-30(5)24(20(3)33)10-11-25(30)23-9-8-21-16-22(35-19-32)12-13-29(21,4)28(23)26/h19,21-26,28H,6-18H2,1-5H3/t21-,22+,23-,24+,25-,26-,28+,29-,30+/m0/s1
InChIKeyPYCOWWQLOFCEPX-HLIAJOSUSA-N
XLogP5.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate with MolForge

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Related Compounds

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
CID 70586739
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(1S,2S,11S,12S,15S,16S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 88778270
[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 86736866
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-(2-bromopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate
CID 22810347
[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70584058
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585081
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585080

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate?
The IUPAC name of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate (CID 86736868) is [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate.
What is the SMILES notation for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate?
The canonical SMILES for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate is CCCN(CCC)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](OC=O)CC[C@]3(C)[C@H]21.
What is the InChIKey of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate?
The InChIKey is PYCOWWQLOFCEPX-HLIAJOSUSA-N. The full InChI is InChI=1S/C30H49NO5/c1-6-14-31(15-7-2)18-27(34)36-26-17-30(5)24(20(3)33)10-11-25(30)23-9-8-21-16-22(35-19-32)12-13-29(21,4)28(23)26/h19,21-26,28H,6-18H2,1-5H3/t21-,22+,23-,24+,25-,26-,28+,29-,30+/m0/s1.
What are the key properties of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate?
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate has a molecular weight of 503.72 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate is sourced from PubChem (CID 86736868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).