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

C33H55N3O5 — CID 70399317

IUPAC[(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](N5CCN(C)CC5)[C@@H]4OC(C)=O)[C@@H]3C[C@@H](N3CCCCC3)[C@@]2(O)C1
InChIInChI=1S/C33H55N3O5/c1-22(37)40-24-9-12-32(4)26-10-11-31(3)27(20-28(30(31)41-23(2)38)35-17-15-34(5)16-18-35)25(26)19-29(33(32,39)21-24)36-13-7-6-8-14-36/h24-30,39H,6-21H2,1-5H3/t24-,25+,26-,27-,28-,29+,30-,31-,32+,33-/m0/s1
InChIKeyFIHQYFNDDQQTFB-NQGLQMRMSA-N
MW573.82 g/mol
LogP3.70
Rot. Bonds4

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

[(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 70399317) has the molecular formula C33H55N3O5 and a molecular weight of 573.82 g/mol. Its IUPAC name is [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID70399317
Molecular FormulaC33H55N3O5
Molecular Weight573.82 g/mol
Exact Mass573.41
IUPAC Name[(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](N5CCN(C)CC5)[C@@H]4OC(C)=O)[C@@H]3C[C@@H](N3CCCCC3)[C@@]2(O)C1
InChIInChI=1S/C33H55N3O5/c1-22(37)40-24-9-12-32(4)26-10-11-31(3)27(20-28(30(31)41-23(2)38)35-17-15-34(5)16-18-35)25(26)19-29(33(32,39)21-24)36-13-7-6-8-14-36/h24-30,39H,6-21H2,1-5H3/t24-,25+,26-,27-,28-,29+,30-,31-,32+,33-/m0/s1
InChIKeyFIHQYFNDDQQTFB-NQGLQMRMSA-N
XLogP3.70
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol
CID 70398929
[(10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154790164
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(3R,5S,8R,9S,10S,13S,14S,17R)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70501715
[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70501716
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide
CID 67684341
[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67684010
[(5S,8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129010360
[(2S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 143209800

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 70399317) is [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](N5CCN(C)CC5)[C@@H]4OC(C)=O)[C@@H]3C[C@@H](N3CCCCC3)[C@@]2(O)C1.
What is the InChIKey of [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FIHQYFNDDQQTFB-NQGLQMRMSA-N. The full InChI is InChI=1S/C33H55N3O5/c1-22(37)40-24-9-12-32(4)26-10-11-31(3)27(20-28(30(31)41-23(2)38)35-17-15-34(5)16-18-35)25(26)19-29(33(32,39)21-24)36-13-7-6-8-14-36/h24-30,39H,6-21H2,1-5H3/t24-,25+,26-,27-,28-,29+,30-,31-,32+,33-/m0/s1.
What are the key properties of [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 573.82 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8S,9S,10R,13S,14S,16S,17R)-17-acetyloxy-5-hydroxy-10,13-dimethyl-16-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 70399317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).