[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C32H50N4O6S — CID 11828254

IUPAC[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)CC1
InChIInChI=1S/C32H50N4O6S/c1-5-29(37)34-28(18-21(2)3)30(38)36-16-14-35(15-17-36)20-32(39)13-11-27-26-8-6-22-19-23(42-43(33,40)41)7-9-24(22)25(26)10-12-31(27,32)4/h7,9,19,21,25-28,39H,5-6,8,10-18,20H2,1-4H3,(H,34,37)(H2,33,40,41)/t25-,26-,27+,28+,31+,32-/m1/s1
InChIKeyXMAHEEXBQYDSKZ-QJHDOJKVSA-N
MW618.84 g/mol
LogP2.94
Rot. Bonds9

About [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 11828254) has the molecular formula C32H50N4O6S and a molecular weight of 618.84 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID11828254
Molecular FormulaC32H50N4O6S
Molecular Weight618.84 g/mol
Exact Mass618.35
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)CC1
InChIInChI=1S/C32H50N4O6S/c1-5-29(37)34-28(18-21(2)3)30(38)36-16-14-35(15-17-36)20-32(39)13-11-27-26-8-6-22-19-23(42-43(33,40)41)7-9-24(22)25(26)10-12-31(27,32)4/h7,9,19,21,25-28,39H,5-6,8,10-18,20H2,1-4H3,(H,34,37)(H2,33,40,41)/t25-,26-,27+,28+,31+,32-/m1/s1
InChIKeyXMAHEEXBQYDSKZ-QJHDOJKVSA-N
XLogP2.94
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.84
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Related Compounds

(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 87285663
(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-[[(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101117998
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 69206355
ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
CID 15251284
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 157368817
2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium
CID 6333483

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 11828254) is [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is CCC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)CC1.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is XMAHEEXBQYDSKZ-QJHDOJKVSA-N. The full InChI is InChI=1S/C32H50N4O6S/c1-5-29(37)34-28(18-21(2)3)30(38)36-16-14-35(15-17-36)20-32(39)13-11-27-26-8-6-22-19-23(42-43(33,40)41)7-9-24(22)25(26)10-12-31(27,32)4/h7,9,19,21,25-28,39H,5-6,8,10-18,20H2,1-4H3,(H,34,37)(H2,33,40,41)/t25-,26-,27+,28+,31+,32-/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 618.84 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-17-[[4-[(2S)-4-methyl-2-(propanoylamino)pentanoyl]piperazin-1-yl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 11828254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).