(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol

C27H45NO3 — CID 57374486

IUPAC(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol
SMILESCC1CCC(C(C)C2C(O)C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@@]4(O)CC[C@]23C)NC1
InChIInChI=1S/C27H45NO3/c1-16-5-8-22(28-15-16)17(2)24-23(30)14-21-20-7-6-18-13-19(29)9-10-26(18,4)27(20,31)12-11-25(21,24)3/h6,16-17,19-24,28-31H,5,7-15H2,1-4H3/t16?,17?,19?,20-,21-,22?,23?,24?,25-,26-,27+/m0/s1
InChIKeyFTMPROBMDYVQAH-BAPGXQHLSA-N
MW431.66 g/mol
LogP4.04
Rot. Bonds2

About (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol

(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol (PubChem CID 57374486) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol
PubChem CID57374486
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol
SMILESCC1CCC(C(C)C2C(O)C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@@]4(O)CC[C@]23C)NC1
InChIInChI=1S/C27H45NO3/c1-16-5-8-22(28-15-16)17(2)24-23(30)14-21-20-7-6-18-13-19(29)9-10-26(18,4)27(20,31)12-11-25(21,24)3/h6,16-17,19-24,28-31H,5,7-15H2,1-4H3/t16?,17?,19?,20-,21-,22?,23?,24?,25-,26-,27+/m0/s1
InChIKeyFTMPROBMDYVQAH-BAPGXQHLSA-N
XLogP4.04
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol with MolForge

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Related Compounds

(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 163097420
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 21139944
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22215372
(3S,8R,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S)-piperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163136083
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-17-[(1S)-1-[(2S)-piperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163136084
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1R)-1-hydroxy-1-[(5S)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 3082947
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,12,14,17-tetrol
CID 162960182
(3S,8S,9S,10R,13S,14S,16R,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 162845896
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol
CID 162967663
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
(3S,5R)-2-[(1R)-1-[(3S,6aR,11aR,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
CID 24867565
(3S,8R,9S,10R,12S,13R,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 163038521

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol?
The IUPAC name of (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol (CID 57374486) is (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol.
What is the SMILES notation for (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol?
The canonical SMILES for (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol is CC1CCC(C(C)C2C(O)C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@@]4(O)CC[C@]23C)NC1.
What is the InChIKey of (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol?
The InChIKey is FTMPROBMDYVQAH-BAPGXQHLSA-N. The full InChI is InChI=1S/C27H45NO3/c1-16-5-8-22(28-15-16)17(2)24-23(30)14-21-20-7-6-18-13-19(29)9-10-26(18,4)27(20,31)12-11-25(21,24)3/h6,16-17,19-24,28-31H,5,7-15H2,1-4H3/t16?,17?,19?,20-,21-,22?,23?,24?,25-,26-,27+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol?
(8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol has a molecular weight of 431.66 g/mol, XLogP of 4.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,16-triol is sourced from PubChem (CID 57374486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).