[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

C32H50N2O5 — CID 102333327

IUPAC[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)[C@@H](OC(C)=O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C32H50N2O5/c1-18(2)16-28(37)33-29-27(38-20(4)35)17-32(7)25-14-15-31(6)23(19(3)34(8)9)12-13-24(31)22(25)10-11-26(32)30(29)39-21(5)36/h12,16,19,22,24-27,29-30H,10-11,13-15,17H2,1-9H3,(H,33,37)/t19-,22-,24-,25-,26-,27-,29-,30+,31+,32+/m0/s1
InChIKeyKDGGDQCAOCDILV-OOOZZCIOSA-N
MW542.76 g/mol
LogP5.05
Rot. Bonds6

About [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 102333327) has the molecular formula C32H50N2O5 and a molecular weight of 542.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID102333327
Molecular FormulaC32H50N2O5
Molecular Weight542.76 g/mol
Exact Mass542.37
IUPAC Name[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)[C@@H](OC(C)=O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C32H50N2O5/c1-18(2)16-28(37)33-29-27(38-20(4)35)17-32(7)25-14-15-31(6)23(19(3)34(8)9)12-13-24(31)22(25)10-11-26(32)30(29)39-21(5)36/h12,16,19,22,24-27,29-30H,10-11,13-15,17H2,1-9H3,(H,33,37)/t19-,22-,24-,25-,26-,27-,29-,30+,31+,32+/m0/s1
InChIKeyKDGGDQCAOCDILV-OOOZZCIOSA-N
XLogP5.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162965242
[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162870877
(E)-N-[(2R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 77231646
N-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
CID 46939341
[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 163023090
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 22214072
[(3aR,4S,7aS)-7a-methyl-1-[(2S)-1-oxopropan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10800694
N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylformamide
CID 162860563
[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 123354118
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
(E,4R)-4-[(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 5284087
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 102333327) is [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)[C@@H](OC(C)=O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is KDGGDQCAOCDILV-OOOZZCIOSA-N. The full InChI is InChI=1S/C32H50N2O5/c1-18(2)16-28(37)33-29-27(38-20(4)35)17-32(7)25-14-15-31(6)23(19(3)34(8)9)12-13-24(31)22(25)10-11-26(32)30(29)39-21(5)36/h12,16,19,22,24-27,29-30H,10-11,13-15,17H2,1-9H3,(H,33,37)/t19-,22-,24-,25-,26-,27-,29-,30+,31+,32+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 542.76 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 102333327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).