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

C26H41NO3 — CID 124899075

IUPAC[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)[C@H](N4CCCCC4)C[C@H]32)C1
InChIInChI=1S/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/t18-,19+,20+,21+,22+,23+,25-,26-/m0/s1
InChIKeyQZQARKHEFRUGSK-AEZWPFEZSA-N
MW415.62 g/mol
LogP4.99
Rot. Bonds2

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

[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124899075) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124899075
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)[C@H](N4CCCCC4)C[C@H]32)C1
InChIInChI=1S/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/t18-,19+,20+,21+,22+,23+,25-,26-/m0/s1
InChIKeyQZQARKHEFRUGSK-AEZWPFEZSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate 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,8R,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029822
[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15541547
[10,13-dimethyl-17-oxo-16-(2,2,2-trifluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 5126317
(2S,4R,6S,12S,14S,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 89371595
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-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 124897456
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 124899075) is [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)[C@H](N4CCCCC4)C[C@H]32)C1.
What is the InChIKey of [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is QZQARKHEFRUGSK-AEZWPFEZSA-N. The full InChI is InChI=1S/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/t18-,19+,20+,21+,22+,23+,25-,26-/m0/s1.
What are the key properties of [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 415.62 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124899075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).